CID 36256

32868-91-0

Structural Information

Molecular Formula
C18H19ClN4O5S
SMILES
CCN(CC(C)Cl)C1=CC=C(C=C1)SC2=C(C=C(C(=C2)C(=O)N)[N+](=O)[O-])[N+](=O)[O-]
InChI
InChI=1S/C18H19ClN4O5S/c1-3-21(10-11(2)19)12-4-6-13(7-5-12)29-17-8-14(18(20)24)15(22(25)26)9-16(17)23(27)28/h4-9,11H,3,10H2,1-2H3,(H2,20,24)
InChIKey
MXVYOYZHUFYOHM-UHFFFAOYSA-N
Compound name
5-[4-[2-chloropropyl(ethyl)amino]phenyl]sulfanyl-2,4-dinitrobenzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

438.07648 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 439.08376 202.3
[M+Na]+ 461.06570 207.3
[M+NH4]+ 456.11030 210.0
[M+K]+ 477.03964 214.3
[M-H]- 437.06920 202.9
[M+Na-2H]- 459.05115 201.7
[M]+ 438.07593 203.7
[M]- 438.07703 203.7
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.