CID 151564

59132-30-8

Structural Information

Molecular Formula
C13H12N2O4
SMILES
C1C(NC(C2=C1C3=CC=CC=C3N2)C(=O)O)C(=O)O
InChI
InChI=1S/C13H12N2O4/c16-12(17)9-5-7-6-3-1-2-4-8(6)14-10(7)11(15-9)13(18)19/h1-4,9,11,14-15H,5H2,(H,16,17)(H,18,19)
InChIKey
ZWMZDKZTZLGVRQ-UHFFFAOYSA-N
Compound name
2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-1,3-dicarboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

2
Patents

260.0797 Da
Monoisotopic Mass

-1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 261.086976 155.4
[M+Na]+ 283.068918 163.2
[M-H]- 259.072424 153.4
[M+NH4]+ 278.113523 170.5
[M+K]+ 299.042858 157.9
[M+H-H2O]+ 243.076960 149.4
[M+HCOO]- 305.077901 168.0
[M+CH3COO]- 319.093551 165.2
[M+Na-2H]- 281.054366 158.1
[M]+ 260.07915142 151.8
[M]- 260.08024858 151.8
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