CID 3069435

84671-53-4

Structural Information

Molecular Formula
C21H21N3O2S2
SMILES
CN1C(CN=C(C2=C1C=C(C=C2)OC)C3=CSC=C3)CNC(=O)C4=CSC=C4
InChI
InChI=1S/C21H21N3O2S2/c1-24-16(11-23-21(25)15-6-8-28-13-15)10-22-20(14-5-7-27-12-14)18-4-3-17(26-2)9-19(18)24/h3-9,12-13,16H,10-11H2,1-2H3,(H,23,25)
InChIKey
CQXLCHUKCWBZEU-UHFFFAOYSA-N
Compound name
N-[(8-methoxy-1-methyl-5-thiophen-3-yl-2,3-dihydro-1,4-benzodiazepin-2-yl)methyl]thiophene-3-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

411.1075 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 412.11478 202.2
[M+Na]+ 434.09672 209.9
[M-H]- 410.10022 212.2
[M+NH4]+ 429.14132 214.8
[M+K]+ 450.07066 208.1
[M+H-H2O]+ 394.10476 195.0
[M+HCOO]- 456.10570 214.5
[M+CH3COO]- 470.12135 211.2
[M+Na-2H]- 432.08217 198.5
[M]+ 411.10695 205.1
[M]- 411.10805 205.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.