CID 354966

3h-benzo[e]indole-2-carboxylic acid

Structural Information

Molecular Formula
C13H9NO2
SMILES
C1=CC=C2C(=C1)C=CC3=C2C=C(N3)C(=O)O
InChI
InChI=1S/C13H9NO2/c15-13(16)12-7-10-9-4-2-1-3-8(9)5-6-11(10)14-12/h1-7,14H,(H,15,16)
InChIKey
PZHFTOALJLZERX-UHFFFAOYSA-N
Compound name
3H-benzo[e]indole-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

65
Patents

211.06332 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 212.070596 142.8
[M+Na]+ 234.052538 153.2
[M-H]- 210.056044 145.3
[M+NH4]+ 229.097143 163.0
[M+K]+ 250.026478 147.8
[M+H-H2O]+ 194.060580 137.0
[M+HCOO]- 256.061521 163.3
[M+CH3COO]- 270.077171 156.0
[M+Na-2H]- 232.037986 150.1
[M]+ 211.06277142 143.2
[M]- 211.06386858 143.2
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

patents stripe