CID 3042989

P-toluic acid, 3-(bis(2-iodoethyl)amino)-

Structural Information

Molecular Formula
C12H15I2NO2
SMILES
CC1=C(C=C(C=C1)C(=O)O)N(CCI)CCI
InChI
InChI=1S/C12H15I2NO2/c1-9-2-3-10(12(16)17)8-11(9)15(6-4-13)7-5-14/h2-3,8H,4-7H2,1H3,(H,16,17)
InChIKey
AMKNDMJRFCXTFZ-UHFFFAOYSA-N
Compound name
3-[bis(2-iodoethyl)amino]-4-methylbenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

458.91922 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 459.92650 174.9
[M+Na]+ 481.90844 169.6
[M+NH4]+ 476.95304 172.8
[M+K]+ 497.88238 171.0
[M-H]- 457.91194 164.5
[M+Na-2H]- 479.89389 157.7
[M]+ 458.91867 169.1
[M]- 458.91977 169.1
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.