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 197.3
[M+Na]+ 434.09672 207.7
[M+NH4]+ 429.14132 204.4
[M+K]+ 450.07066 201.2
[M-H]- 410.10022 202.3
[M+Na-2H]- 432.08217 203.3
[M]+ 411.10695 201.1
[M]- 411.10805 201.1
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.