CID 70403428

4-chloro-3-methyl-5-nitrobenzoic acid

Structural Information

Molecular Formula
C8H6ClNO4
SMILES
CC1=CC(=CC(=C1Cl)[N+](=O)[O-])C(=O)O
InChI
InChI=1S/C8H6ClNO4/c1-4-2-5(8(11)12)3-6(7(4)9)10(13)14/h2-3H,1H3,(H,11,12)
InChIKey
JFWTVQOCEMERAY-UHFFFAOYSA-N
Compound name
4-chloro-3-methyl-5-nitrobenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

14
Patents

214.99854 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 216.00582 138.5
[M+Na]+ 237.98776 152.4
[M+NH4]+ 233.03236 146.1
[M+K]+ 253.96170 149.9
[M-H]- 213.99126 140.6
[M+Na-2H]- 235.97321 143.9
[M]+ 214.99799 141.2
[M]- 214.99909 141.2
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