CID 1078087

3-methyl-5-nitro-1h-indole-2-carboxylic acid

Structural Information

Molecular Formula
C10H8N2O4
SMILES
CC1=C(NC2=C1C=C(C=C2)[N+](=O)[O-])C(=O)O
InChI
InChI=1S/C10H8N2O4/c1-5-7-4-6(12(15)16)2-3-8(7)11-9(5)10(13)14/h2-4,11H,1H3,(H,13,14)
InChIKey
BUWLROXHVDVDKY-UHFFFAOYSA-N
Compound name
3-methyl-5-nitro-1H-indole-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

25
Patents

220.0484 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 221.055676 142.0
[M+Na]+ 243.037618 151.2
[M-H]- 219.041124 143.9
[M+NH4]+ 238.082223 160.0
[M+K]+ 259.011558 143.8
[M+H-H2O]+ 203.045660 140.9
[M+HCOO]- 265.046601 164.6
[M+CH3COO]- 279.062251 177.4
[M+Na-2H]- 241.023066 148.9
[M]+ 220.04785142 141.3
[M]- 220.04894858 141.3
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