CID 45089391

881203-05-0

Structural Information

Molecular Formula
C8H8N2O4
SMILES
CC1=C(C(=C(C=C1)[N+](=O)[O-])N)C(=O)O
InChI
InChI=1S/C8H8N2O4/c1-4-2-3-5(10(13)14)7(9)6(4)8(11)12/h2-3H,9H2,1H3,(H,11,12)
InChIKey
NEWOPFWUNAJMNX-UHFFFAOYSA-N
Compound name
2-amino-6-methyl-3-nitrobenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

196.0484 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 197.055676 136.2
[M+Na]+ 219.037618 144.1
[M-H]- 195.041124 139.0
[M+NH4]+ 214.082223 153.9
[M+K]+ 235.011558 138.4
[M+H-H2O]+ 179.045660 135.3
[M+HCOO]- 241.046601 160.8
[M+CH3COO]- 255.062251 178.3
[M+Na-2H]- 217.023066 141.6
[M]+ 196.04785142 133.6
[M]- 196.04894858 133.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.