CID 785470

17280-49-8

Structural Information

Molecular Formula
C10H8INO3
SMILES
C1=CC(=CC=C1NC(=O)/C=C/C(=O)O)I
InChI
InChI=1S/C10H8INO3/c11-7-1-3-8(4-2-7)12-9(13)5-6-10(14)15/h1-6H,(H,12,13)(H,14,15)/b6-5+
InChIKey
KSVGHDGDESFZOK-AATRIKPKSA-N
Compound name
(E)-4-(4-iodoanilino)-4-oxobut-2-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

316.9549 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 317.96218 158.5
[M+Na]+ 339.94412 157.9
[M-H]- 315.94762 153.8
[M+NH4]+ 334.98872 171.1
[M+K]+ 355.91806 161.1
[M+H-H2O]+ 299.95216 148.5
[M+HCOO]- 361.95310 175.8
[M+CH3COO]- 375.96875 192.9
[M+Na-2H]- 337.92957 149.6
[M]+ 316.95435 154.6
[M]- 316.95545 154.6
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

No patent data available for this compound.