CID 22168584

3-methyl-5-nitrobenzoic acid

Structural Information

Molecular Formula
C8H7NO4
SMILES
CC1=CC(=CC(=C1)[N+](=O)[O-])C(=O)O
InChI
InChI=1S/C8H7NO4/c1-5-2-6(8(10)11)4-7(3-5)9(12)13/h2-4H,1H3,(H,10,11)
InChIKey
XAPRFOJQNGFJSZ-UHFFFAOYSA-N
Compound name
3-methyl-5-nitrobenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

165
Patents

181.0375 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 182.04478 132.8
[M+Na]+ 204.02672 140.8
[M-H]- 180.03022 135.9
[M+NH4]+ 199.07132 151.5
[M+K]+ 220.00066 135.4
[M+H-H2O]+ 164.03476 132.2
[M+HCOO]- 226.03570 157.1
[M+CH3COO]- 240.05135 172.8
[M+Na-2H]- 202.01217 139.5
[M]+ 181.03695 131.7
[M]- 181.03805 131.7
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

patents stripe