CID 85639

4-nitrophenyl dimethyldithiocarbamate

Structural Information

Molecular Formula
C9H10N2O2S2
SMILES
CN(C)C(=S)SC1=CC=C(C=C1)[N+](=O)[O-]
InChI
InChI=1S/C9H10N2O2S2/c1-10(2)9(14)15-8-5-3-7(4-6-8)11(12)13/h3-6H,1-2H3
InChIKey
BSPPFEBCCBLHGW-UHFFFAOYSA-N
Compound name
(4-nitrophenyl) N,N-dimethylcarbamodithioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

242.01837 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 243.02565 147.4
[M+Na]+ 265.00759 153.1
[M-H]- 241.01109 151.9
[M+NH4]+ 260.05219 164.6
[M+K]+ 280.98153 145.6
[M+H-H2O]+ 225.01563 144.8
[M+HCOO]- 287.01657 161.9
[M+CH3COO]- 301.03222 189.0
[M+Na-2H]- 262.99304 149.5
[M]+ 242.01782 147.1
[M]- 242.01892 147.1
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.