CID 14927138

4-(chloromethyl)-3-nitrobenzoic acid

Structural Information

Molecular Formula
C8H6ClNO4
SMILES
C1=CC(=C(C=C1C(=O)O)[N+](=O)[O-])CCl
InChI
InChI=1S/C8H6ClNO4/c9-4-6-2-1-5(8(11)12)3-7(6)10(13)14/h1-3H,4H2,(H,11,12)
InChIKey
OOCUPQDMNUETMI-UHFFFAOYSA-N
Compound name
4-(chloromethyl)-3-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]+ 216.00582 139.4
[M+Na]+ 237.98776 147.8
[M-H]- 213.99126 142.1
[M+NH4]+ 233.03236 157.5
[M+K]+ 253.96170 140.7
[M+H-H2O]+ 197.99580 139.9
[M+HCOO]- 259.99674 159.1
[M+CH3COO]- 274.01239 176.8
[M+Na-2H]- 235.97321 145.5
[M]+ 214.99799 140.4
[M]- 214.99909 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

literature stripe

Patent stripe

patents stripe