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 201.0
[M+Na]+ 664.88229 204.3
[M+NH4]+ 659.92689 206.3
[M+K]+ 680.85623 208.9
[M-H]- 640.88579 224.6
[M+Na-2H]- 662.86774 213.2
[M]+ 641.89252 201.8
[M]- 641.89362 201.8
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.