CID 393031

Nsc694275

Structural Information

Molecular Formula
C17H10N4O5S
SMILES
C1=CC=C2C(=C1)N=C(S2)N3C(=C(C4=C(C3=O)C=C(C=C4)[N+](=O)[O-])C(=O)O)N
InChI
InChI=1S/C17H10N4O5S/c18-14-13(16(23)24)9-6-5-8(21(25)26)7-10(9)15(22)20(14)17-19-11-3-1-2-4-12(11)27-17/h1-7H,18H2,(H,23,24)
InChIKey
LIMPGNHPOWHOHY-UHFFFAOYSA-N
Compound name
3-amino-2-(1,3-benzothiazol-2-yl)-7-nitro-1-oxoisoquinoline-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

382.0372 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 383.04448 180.7
[M+Na]+ 405.02642 190.0
[M-H]- 381.02992 186.7
[M+NH4]+ 400.07102 191.7
[M+K]+ 421.00036 180.1
[M+H-H2O]+ 365.03446 177.1
[M+HCOO]- 427.03540 197.3
[M+CH3COO]- 441.05105 211.3
[M+Na-2H]- 403.01187 186.8
[M]+ 382.03665 183.0
[M]- 382.03775 183.0
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.