CID 53404025

3-iodo-2-methyl-5-nitrobenzoic acid

Structural Information

Molecular Formula
C8H6INO4
SMILES
CC1=C(C=C(C=C1I)[N+](=O)[O-])C(=O)O
InChI
InChI=1S/C8H6INO4/c1-4-6(8(11)12)2-5(10(13)14)3-7(4)9/h2-3H,1H3,(H,11,12)
InChIKey
QKUHRLBOOQGPNW-UHFFFAOYSA-N
Compound name
3-iodo-2-methyl-5-nitrobenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

29
Patents

306.93417 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 307.941446 153.7
[M+Na]+ 329.923388 155.1
[M-H]- 305.926894 150.0
[M+NH4]+ 324.967993 166.8
[M+K]+ 345.897328 155.3
[M+H-H2O]+ 289.931430 149.0
[M+HCOO]- 351.932371 172.2
[M+CH3COO]- 365.948021 185.7
[M+Na-2H]- 327.908836 146.6
[M]+ 306.93362142 150.3
[M]- 306.93471858 150.3
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