CID 67261986

3-(chloromethyl)-2-nitrobenzoic acid

Structural Information

Molecular Formula
C8H6ClNO4
SMILES
C1=CC(=C(C(=C1)C(=O)O)[N+](=O)[O-])CCl
InChI
InChI=1S/C8H6ClNO4/c9-4-5-2-1-3-6(8(11)12)7(5)10(13)14/h1-3H,4H2,(H,11,12)
InChIKey
GWCKRMZILUFTIU-UHFFFAOYSA-N
Compound name
3-(chloromethyl)-2-nitrobenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

214.99854 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 216.005816 139.4
[M+Na]+ 237.987758 147.8
[M-H]- 213.991264 142.1
[M+NH4]+ 233.032363 157.5
[M+K]+ 253.961698 140.7
[M+H-H2O]+ 197.995800 139.9
[M+HCOO]- 259.996741 159.1
[M+CH3COO]- 274.012391 176.8
[M+Na-2H]- 235.973206 145.5
[M]+ 214.99799142 140.4
[M]- 214.99908858 140.4
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