CID 36254

32868-87-4

Structural Information

Molecular Formula
C17H16Cl2N4O5S
SMILES
C1=CC(=CC=C1N(CCCl)CCCl)SC2=C(C=C(C(=C2)C(=O)N)[N+](=O)[O-])[N+](=O)[O-]
InChI
InChI=1S/C17H16Cl2N4O5S/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
MDIRVRHWPFMNET-UHFFFAOYSA-N
Compound name
5-[4-[bis(2-chloroethyl)amino]phenyl]sulfanyl-2,4-dinitrobenzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

458.02185 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 459.02913 202.5
[M+Na]+ 481.01107 204.0
[M-H]- 457.01457 207.5
[M+NH4]+ 476.05567 209.5
[M+K]+ 496.98501 191.1
[M+H-H2O]+ 441.01911 204.0
[M+HCOO]- 503.02005 212.9
[M+CH3COO]- 517.03570 223.4
[M+Na-2H]- 478.99652 203.6
[M]+ 458.02130 204.3
[M]- 458.02240 204.3
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.