CID 12477536

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

Structural Information

Molecular Formula
C10H8N2O4
SMILES
CN1C2=C(C=C(C=C2)[N+](=O)[O-])C=C1C(=O)O
InChI
InChI=1S/C10H8N2O4/c1-11-8-3-2-7(12(15)16)4-6(8)5-9(11)10(13)14/h2-5H,1H3,(H,13,14)
InChIKey
IRQPCRXWJLFPLG-UHFFFAOYSA-N
Compound name
1-methyl-5-nitroindole-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

17
Patents

220.0484 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 221.05568 142.0
[M+Na]+ 243.03762 151.8
[M-H]- 219.04112 145.4
[M+NH4]+ 238.08222 160.7
[M+K]+ 259.01156 145.1
[M+H-H2O]+ 203.04566 140.8
[M+HCOO]- 265.04660 166.2
[M+CH3COO]- 279.06225 180.0
[M+Na-2H]- 241.02307 149.4
[M]+ 220.04785 143.2
[M]- 220.04895 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