PubChemLite - 198649-77-3 (C24H18ClN3O4S2)

Structural Information

Molecular Formula

SMILES

CC1=C(C=CC2=C1C(=O)C(=CO2)C=NC3=CC=C(C=C3)S(=O)(=O)NC(=S)NC4=CC=CC=C4)Cl

InChI

InChI=1S/C24H18ClN3O4S2/c1-15-20(25)11-12-21-22(15)23(29)16(14-32-21)13-26-17-7-9-19(10-8-17)34(30,31)28-24(33)27-18-5-3-2-4-6-18/h2-14H,1H3,(H2,27,28,33)

InChIKey

ROVBJZCLPOMIKA-UHFFFAOYSA-N

Compound name

1-[4-[(6-chloro-5-methyl-4-oxochromen-3-yl)methylideneamino]phenyl]sulfonyl-3-phenylthiourea

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]+	512.05000	218.5
[M+Na]+	534.03194	226.8
[M-H]-	510.03544	230.2
[M+NH4]+	529.07654	225.6
[M+K]+	550.00588	219.5
[M+H-H2O]+	494.03998	209.7
[M+HCOO]-	556.04092	228.2
[M+CH3COO]-	570.05657	244.3
[M+Na-2H]-	532.01739	223.8
[M]+	511.04217	225.4
[M]-	511.04327	225.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

512.05000

218.5

[M+Na]+

534.03194

226.8

[M-H]-

510.03544

230.2

[M+NH4]+

529.07654

225.6

[M+K]+

550.00588

219.5

[M+H-H2O]+

494.03998

209.7

[M+HCOO]-

556.04092

228.2

[M+CH3COO]-

570.05657

244.3

[M+Na-2H]-

532.01739

223.8

[M]+

511.04217

225.4

[M]-

511.04327

225.4

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

198649-77-3

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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