CID 341910

57616-47-4

Structural Information

Molecular Formula
C19H19Cl2N3S
SMILES
CN(C)CCSC1=NC2=C(C=C(C=C2)Cl)C(=NC1)C3=CC=CC=C3Cl
InChI
InChI=1S/C19H19Cl2N3S/c1-24(2)9-10-25-18-12-22-19(14-5-3-4-6-16(14)21)15-11-13(20)7-8-17(15)23-18/h3-8,11H,9-10,12H2,1-2H3
InChIKey
ARYQUDZGCDBUOR-UHFFFAOYSA-N
Compound name
2-[[7-chloro-5-(2-chlorophenyl)-3H-1,4-benzodiazepin-2-yl]sulfanyl]-N,N-dimethylethanamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

391.0677 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 392.07498 186.6
[M+Na]+ 414.05692 196.5
[M-H]- 390.06042 192.9
[M+NH4]+ 409.10152 198.8
[M+K]+ 430.03086 194.3
[M+H-H2O]+ 374.06496 177.5
[M+HCOO]- 436.06590 193.5
[M+CH3COO]- 450.08155 196.2
[M+Na-2H]- 412.04237 188.1
[M]+ 391.06715 191.0
[M]- 391.06825 191.0
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

No patent data available for this compound.