CID 38398

40136-89-8

Structural Information

Molecular Formula
C18H19I2N3O2
SMILES
CC1=C(C=CC(=C1)N(CCI)CCI)N=NC2=CC=CC=C2C(=O)O
InChI
InChI=1S/C18H19I2N3O2/c1-13-12-14(23(10-8-19)11-9-20)6-7-16(13)21-22-17-5-3-2-4-15(17)18(24)25/h2-7,12H,8-11H2,1H3,(H,24,25)
InChIKey
QFQHSEVSDPSZRN-UHFFFAOYSA-N
Compound name
2-[[4-[bis(2-iodoethyl)amino]-2-methylphenyl]diazenyl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

562.95667 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 563.96395 209.3
[M+Na]+ 585.94589 204.0
[M+NH4]+ 580.99049 206.6
[M+K]+ 601.91983 203.5
[M-H]- 561.94939 201.6
[M+Na-2H]- 583.93134 193.1
[M]+ 562.95612 204.2
[M]- 562.95722 204.2
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.