CID 391667

Nsc691209

Structural Information

Molecular Formula
C17H10N4O5
SMILES
C1=CC(=CC(=C1)N2C(=C(C3=C(C2=O)C=C(C=C3)[N+](=O)[O-])C#N)N)C(=O)O
InChI
InChI=1S/C17H10N4O5/c18-8-14-12-5-4-11(21(25)26)7-13(12)16(22)20(15(14)19)10-3-1-2-9(6-10)17(23)24/h1-7H,19H2,(H,23,24)
InChIKey
RPKZMVGIMOHHOB-UHFFFAOYSA-N
Compound name
3-(3-amino-4-cyano-7-nitro-1-oxoisoquinolin-2-yl)benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

350.06512 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 351.07240 188.1
[M+Na]+ 373.05434 197.6
[M-H]- 349.05784 191.4
[M+NH4]+ 368.09894 196.7
[M+K]+ 389.02828 187.8
[M+H-H2O]+ 333.06238 176.7
[M+HCOO]- 395.06332 204.9
[M+CH3COO]- 409.07897 218.0
[M+Na-2H]- 371.03979 191.1
[M]+ 350.06457 181.1
[M]- 350.06567 181.1
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.