CID 15462056

3-iodo-4-(methoxycarbonyl)benzoic acid

Structural Information

Molecular Formula
C9H7IO4
SMILES
COC(=O)C1=C(C=C(C=C1)C(=O)O)I
InChI
InChI=1S/C9H7IO4/c1-14-9(13)6-3-2-5(8(11)12)4-7(6)10/h2-4H,1H3,(H,11,12)
InChIKey
AGYGRJJIWDNTLI-UHFFFAOYSA-N
Compound name
3-iodo-4-methoxycarbonylbenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

128
Patents

305.9389 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 306.94618 150.4
[M+Na]+ 328.92812 151.6
[M-H]- 304.93162 146.3
[M+NH4]+ 323.97272 164.1
[M+K]+ 344.90206 156.3
[M+H-H2O]+ 288.93616 141.2
[M+HCOO]- 350.93710 167.3
[M+CH3COO]- 364.95275 189.9
[M+Na-2H]- 326.91357 141.5
[M]+ 305.93835 149.5
[M]- 305.93945 149.5
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