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

24
Patents

220.0484 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 221.05568 142.5
[M+Na]+ 243.03762 155.0
[M+NH4]+ 238.08222 149.2
[M+K]+ 259.01156 155.1
[M-H]- 219.04112 143.5
[M+Na-2H]- 241.02307 146.5
[M]+ 220.04785 144.2
[M]- 220.04895 144.2
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