CID 3032595

13037-41-7

Structural Information

Molecular Formula
C9H10N2O2S2
SMILES
CCSC(=S)NC1=CC=C(C=C1)[N+](=O)[O-]
InChI
InChI=1S/C9H10N2O2S2/c1-2-15-9(14)10-7-3-5-8(6-4-7)11(12)13/h3-6H,2H2,1H3,(H,10,14)
InChIKey
MZSQZEREUTXWQK-UHFFFAOYSA-N
Compound name
ethyl N-(4-nitrophenyl)carbamodithioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

242.01837 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 243.025646 146.8
[M+Na]+ 265.007588 152.4
[M-H]- 241.011094 149.8
[M+NH4]+ 260.052193 163.4
[M+K]+ 280.981528 143.4
[M+H-H2O]+ 225.015630 144.4
[M+HCOO]- 287.016571 160.9
[M+CH3COO]- 301.032221 185.5
[M+Na-2H]- 262.993036 149.5
[M]+ 242.01782142 145.2
[M]- 242.01891858 145.2
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.