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]+ 197.05568 136.2
[M+Na]+ 219.03762 144.1
[M-H]- 195.04112 139.0
[M+NH4]+ 214.08222 153.9
[M+K]+ 235.01156 138.4
[M+H-H2O]+ 179.04566 135.3
[M+HCOO]- 241.04660 160.8
[M+CH3COO]- 255.06225 178.3
[M+Na-2H]- 217.02307 141.6
[M]+ 196.04785 133.6
[M]- 196.04895 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.