CID 3032352

Carbanilic acid, p-chlorodithio-, 2,4-dinitrophenyl ester

Structural Information

Molecular Formula
C13H8ClN3O4S2
SMILES
C1=CC(=CC=C1NC(=S)SC2=C(C=C(C=C2)[N+](=O)[O-])[N+](=O)[O-])Cl
InChI
InChI=1S/C13H8ClN3O4S2/c14-8-1-3-9(4-2-8)15-13(22)23-12-6-5-10(16(18)19)7-11(12)17(20)21/h1-7H,(H,15,22)
InChIKey
HBXSWZHDACVKKI-UHFFFAOYSA-N
Compound name
(2,4-dinitrophenyl) N-(4-chlorophenyl)carbamodithioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

368.96448 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 369.97176 172.4
[M+Na]+ 391.95370 185.4
[M+NH4]+ 386.99830 180.0
[M+K]+ 407.92764 180.3
[M-H]- 367.95720 178.9
[M+Na-2H]- 389.93915 179.3
[M]+ 368.96393 177.0
[M]- 368.96503 177.0
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.