CID 3045912

Brn 1039584

Structural Information

Molecular Formula
C16H16Cl2N4S
SMILES
CN1CCN(CC1)C2=NC3=CC(=C(C=C3NC4=CSC=C42)Cl)Cl
InChI
InChI=1S/C16H16Cl2N4S/c1-21-2-4-22(5-3-21)16-10-8-23-9-15(10)19-13-6-11(17)12(18)7-14(13)20-16/h6-9,19H,2-5H2,1H3
InChIKey
VQNLBQFQWMZKEU-UHFFFAOYSA-N
Compound name
7,8-dichloro-4-(4-methylpiperazin-1-yl)-10H-thieno[3,4-b][1,5]benzodiazepine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

6
Patents

366.04727 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 367.05455 180.9
[M+Na]+ 389.03649 192.2
[M-H]- 365.03999 183.3
[M+NH4]+ 384.08109 193.2
[M+K]+ 405.01043 187.8
[M+H-H2O]+ 349.04453 170.8
[M+HCOO]- 411.04547 180.3
[M+CH3COO]- 425.06112 189.3
[M+Na-2H]- 387.02194 179.6
[M]+ 366.04672 179.1
[M]- 366.04782 179.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe