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

149
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 133.6
[M+Na]+ 204.02672 146.4
[M+NH4]+ 199.07132 140.9
[M+K]+ 220.00066 144.5
[M-H]- 180.03022 135.6
[M+Na-2H]- 202.01217 139.0
[M]+ 181.03695 135.7
[M]- 181.03805 135.7
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