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]+ 343.122326 180.7
[M+Na]+ 365.104268 187.8
[M-H]- 341.107774 182.9
[M+NH4]+ 360.148873 191.2
[M+K]+ 381.078208 185.3
[M+H-H2O]+ 325.112310 171.8
[M+HCOO]- 387.113251 186.9
[M+CH3COO]- 401.128901 188.4
[M+Na-2H]- 363.089716 179.7
[M]+ 342.11450142 176.2
[M]- 342.11559858 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.