PubChemLite - N,n'-(2-bromo-6-methylphenylene)bis(4-methylcoumarin-7-ylcarbamate) (C29H21BrN2O8)

Structural Information

Molecular Formula

SMILES

CC1=CC(=CC(=C1NC(=O)OC2=CC3=C(C=C2)C(=CC(=O)O3)C)Br)NC(=O)OC4=CC5=C(C=C4)C(=CC(=O)O5)C

InChI

InChI=1S/C29H21BrN2O8/c1-14-9-25(33)39-23-12-18(4-6-20(14)23)37-28(35)31-17-8-16(3)27(22(30)11-17)32-29(36)38-19-5-7-21-15(2)10-26(34)40-24(21)13-19/h4-13H,1-3H3,(H,31,35)(H,32,36)

InChIKey

PNUDMHDAURHZPZ-UHFFFAOYSA-N

Compound name

(4-methyl-2-oxochromen-7-yl) N-[2-bromo-6-methyl-4-[(4-methyl-2-oxochromen-7-yl)oxycarbonylamino]phenyl]carbamate

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	605.05544	238.6
[M+Na]+	627.03738	248.3
[M-H]-	603.04088	253.5
[M+NH4]+	622.08198	243.1
[M+K]+	643.01132	242.0
[M+H-H2O]+	587.04542	231.4
[M+HCOO]-	649.04636	255.4
[M+CH3COO]-	663.06201	259.7
[M+Na-2H]-	625.02283	241.4
[M]+	604.04761	265.2
[M]-	604.04871	265.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

605.05544

238.6

[M+Na]+

627.03738

248.3

[M-H]-

603.04088

253.5

[M+NH4]+

622.08198

243.1

[M+K]+

643.01132

242.0

[M+H-H2O]+

587.04542

231.4

[M+HCOO]-

649.04636

255.4

[M+CH3COO]-

663.06201

259.7

[M+Na-2H]-

625.02283

241.4

[M]+

604.04761

265.2

[M]-

604.04871

265.2

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

N,n'-(2-bromo-6-methylphenylene)bis(4-methylcoumarin-7-ylcarbamate)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe