CID 136797932

Chembl3544641

Structural Information

Molecular Formula
C17H18N4O2S
SMILES
CN1CCN(CC1)C2=NC3=CC=CC=C3NC4=C2C=C(S4)C(=O)O
InChI
InChI=1S/C17H18N4O2S/c1-20-6-8-21(9-7-20)15-11-10-14(17(22)23)24-16(11)19-13-5-3-2-4-12(13)18-15/h2-5,10,19H,6-9H2,1H3,(H,22,23)
InChIKey
GGGSFBDWFQGRHZ-UHFFFAOYSA-N
Compound name
4-(4-methylpiperazin-1-yl)-10H-thieno[2,3-b][1,5]benzodiazepine-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

342.11505 Da
Monoisotopic Mass

0.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 343.12233 180.7
[M+Na]+ 365.10427 187.8
[M-H]- 341.10777 182.9
[M+NH4]+ 360.14887 191.2
[M+K]+ 381.07821 185.3
[M+H-H2O]+ 325.11231 171.8
[M+HCOO]- 387.11325 186.9
[M+CH3COO]- 401.12890 188.4
[M+Na-2H]- 363.08972 179.7
[M]+ 342.11450 176.2
[M]- 342.11560 176.2
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

No patent data available for this compound.