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 199.1
[M+Na]+ 461.06570 200.3
[M-H]- 437.06920 205.0
[M+NH4]+ 456.11030 206.4
[M+K]+ 477.03964 188.2
[M+H-H2O]+ 421.07374 199.5
[M+HCOO]- 483.07468 213.1
[M+CH3COO]- 497.09033 223.0
[M+Na-2H]- 459.05115 199.9
[M]+ 438.07593 199.3
[M]- 438.07703 199.3
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.