CID 342370

Unii-d8z5sf1xrl

Structural Information

Molecular Formula
C20H23Cl2N3S
SMILES
CN1CC(=NC2=C(C1C3=CC=CC=C3Cl)C=C(C=C2)Cl)SCCN(C)C
InChI
InChI=1S/C20H23Cl2N3S/c1-24(2)10-11-26-19-13-25(3)20(15-6-4-5-7-17(15)22)16-12-14(21)8-9-18(16)23-19/h4-9,12,20H,10-11,13H2,1-3H3
InChIKey
HRCQJFNEZKBERH-UHFFFAOYSA-N
Compound name
2-[[7-chloro-5-(2-chlorophenyl)-4-methyl-3,5-dihydro-1,4-benzodiazepin-2-yl]sulfanyl]-N,N-dimethylethanamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

407.09897 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 408.10625 191.8
[M+Na]+ 430.08819 201.0
[M-H]- 406.09169 197.9
[M+NH4]+ 425.13279 203.6
[M+K]+ 446.06213 198.9
[M+H-H2O]+ 390.09623 182.6
[M+HCOO]- 452.09717 197.1
[M+CH3COO]- 466.11282 200.8
[M+Na-2H]- 428.07364 191.2
[M]+ 407.09842 195.5
[M]- 407.09952 195.5
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.