CID 23615962

Olhvtbghrzpcaw-uhfffaoysa-l

Structural Information

Molecular Formula
C12H13I3N2O2
SMILES
CN(C)C=NC(CC(=O)O)C1=C(C=C(C=C1I)I)I
InChI
InChI=1S/C12H13I3N2O2/c1-17(2)6-16-10(5-11(18)19)12-8(14)3-7(13)4-9(12)15/h3-4,6,10H,5H2,1-2H3,(H,18,19)
InChIKey
NSDNOKDOEOIMLH-UHFFFAOYSA-N
Compound name
3-(dimethylaminomethylideneamino)-3-(2,4,6-triiodophenyl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

597.8111 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 598.818376 176.0
[M+Na]+ 620.800318 162.8
[M-H]- 596.803824 167.4
[M+NH4]+ 615.844923 177.4
[M+K]+ 636.774258 177.1
[M+H-H2O]+ 580.808360 163.2
[M+HCOO]- 642.809301 181.7
[M+CH3COO]- 656.824951 236.0
[M+Na-2H]- 618.785766 158.7
[M]+ 597.81055142 171.3
[M]- 597.81164858 171.3
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.