CID 3069429

84671-43-2

Structural Information

Molecular Formula
C23H23N3O2S
SMILES
CN1C(CN=C(C2=C1C=C(C=C2)OC)C3=CSC=C3)CNC(=O)C4=CC=CC=C4
InChI
InChI=1S/C23H23N3O2S/c1-26-18(14-25-23(27)16-6-4-3-5-7-16)13-24-22(17-10-11-29-15-17)20-9-8-19(28-2)12-21(20)26/h3-12,15,18H,13-14H2,1-2H3,(H,25,27)
InChIKey
CNHAIXHYPFSRLK-UHFFFAOYSA-N
Compound name
N-[(8-methoxy-1-methyl-5-thiophen-3-yl-2,3-dihydro-1,4-benzodiazepin-2-yl)methyl]benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

405.1511 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 406.15838 200.9
[M+Na]+ 428.14032 206.8
[M-H]- 404.14382 210.1
[M+NH4]+ 423.18492 211.3
[M+K]+ 444.11426 205.3
[M+H-H2O]+ 388.14836 191.7
[M+HCOO]- 450.14930 215.4
[M+CH3COO]- 464.16495 209.3
[M+Na-2H]- 426.12577 199.6
[M]+ 405.15055 201.0
[M]- 405.15165 201.0
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

patents stripe