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 175.8
[M+Na]+ 391.95370 179.1
[M-H]- 367.95720 181.0
[M+NH4]+ 386.99830 186.0
[M+K]+ 407.92764 164.2
[M+H-H2O]+ 351.96174 177.2
[M+HCOO]- 413.96268 185.8
[M+CH3COO]- 427.97833 200.9
[M+Na-2H]- 389.93915 179.8
[M]+ 368.96393 173.3
[M]- 368.96503 173.3
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.