PubChemLite - Crs-3123 (C19H19Br2N3O2S)

Structural Information

Molecular Formula

SMILES

C1COC2=C([C@@H]1NCCCNC3=CC(=O)C4=C(N3)C=CS4)C=C(C=C2Br)Br

InChI

InChI=1S/C19H19Br2N3O2S/c20-11-8-12-14(2-6-26-18(12)13(21)9-11)22-4-1-5-23-17-10-16(25)19-15(24-17)3-7-27-19/h3,7-10,14,22H,1-2,4-6H2,(H2,23,24,25)/t14-/m1/s1

InChIKey

NNTYBKTXMKBRFA-CQSZACIVSA-N

Compound name

5-[3-[[(4R)-6,8-dibromo-3,4-dihydro-2H-chromen-4-yl]amino]propylamino]-4H-thieno[3,2-b]pyridin-7-one

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]+	511.96376	177.2
[M+Na]+	533.94570	186.6
[M-H]-	509.94920	185.7
[M+NH4]+	528.99030	190.1
[M+K]+	549.91964	170.7
[M+H-H2O]+	493.95374	184.0
[M+HCOO]-	555.95468	186.8
[M+CH3COO]-	569.97033	188.0
[M+Na-2H]-	531.93115	182.3
[M]+	510.95593	212.6
[M]-	510.95703	212.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

511.96376

177.2

[M+Na]+

533.94570

186.6

[M-H]-

509.94920

185.7

[M+NH4]+

528.99030

190.1

[M+K]+

549.91964

170.7

[M+H-H2O]+

493.95374

184.0

[M+HCOO]-

555.95468

186.8

[M+CH3COO]-

569.97033

188.0

[M+Na-2H]-

531.93115

182.3

[M]+

510.95593

212.6

[M]-

510.95703

212.6

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

Crs-3123

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe