CID 36255

32868-88-5

Structural Information

Molecular Formula
C17H16Br2N4O5S
SMILES
C1=CC(=CC=C1N(CCBr)CCBr)SC2=C(C=C(C(=C2)C(=O)N)[N+](=O)[O-])[N+](=O)[O-]
InChI
InChI=1S/C17H16Br2N4O5S/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
SISHGZYFKJECIW-UHFFFAOYSA-N
Compound name
5-[4-[bis(2-bromoethyl)amino]phenyl]sulfanyl-2,4-dinitrobenzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

545.92084 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 546.92812 192.8
[M+Na]+ 568.91006 196.6
[M-H]- 544.91356 200.3
[M+NH4]+ 563.95466 201.0
[M+K]+ 584.88400 173.6
[M+H-H2O]+ 528.91810 200.6
[M+HCOO]- 590.91904 204.6
[M+CH3COO]- 604.93469 233.2
[M+Na-2H]- 566.89551 195.9
[M]+ 545.92029 225.2
[M]- 545.92139 225.2
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.