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 208.0
[M+Na]+ 585.94589 198.4
[M-H]- 561.94939 203.1
[M+NH4]+ 580.99049 211.0
[M+K]+ 601.91983 207.6
[M+H-H2O]+ 545.95393 192.2
[M+HCOO]- 607.95487 221.6
[M+CH3COO]- 621.97052 239.6
[M+Na-2H]- 583.93134 191.5
[M]+ 562.95612 205.0
[M]- 562.95722 205.0
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.