CID 36259

32869-04-8

Structural Information

Molecular Formula
C17H16I2N4O5S
SMILES
C1=CC(=CC=C1N(CCI)CCI)SC2=C(C=C(C(=C2)C(=O)N)[N+](=O)[O-])[N+](=O)[O-]
InChI
InChI=1S/C17H16I2N4O5S/c18-5-7-21(8-6-19)11-1-3-12(4-2-11)29-16-9-13(17(20)24)14(22(25)26)10-15(16)23(27)28/h1-4,9-10H,5-8H2,(H2,20,24)
InChIKey
LZPAZVIVGHQWEV-UHFFFAOYSA-N
Compound name
5-[4-[bis(2-iodoethyl)amino]phenyl]sulfanyl-2,4-dinitrobenzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

641.89307 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 642.90035 231.9
[M+Na]+ 664.88229 220.0
[M-H]- 640.88579 225.7
[M+NH4]+ 659.92689 230.2
[M+K]+ 680.85623 220.9
[M+H-H2O]+ 624.89033 222.8
[M+HCOO]- 686.89127 239.1
[M+CH3COO]- 700.90692 235.3
[M+Na-2H]- 662.86774 215.1
[M]+ 641.89252 224.7
[M]- 641.89362 224.7
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.