CID 6480952

(2-cyano-4,6-dinitro-phenyl) n,n-diethylcarbamodithioate

Structural Information

Molecular Formula
C12H12N4O4S2
SMILES
CCN(CC)C(=S)SC1=C(C=C(C=C1[N+](=O)[O-])[N+](=O)[O-])C#N
InChI
InChI=1S/C12H12N4O4S2/c1-3-14(4-2)12(21)22-11-8(7-13)5-9(15(17)18)6-10(11)16(19)20/h5-6H,3-4H2,1-2H3
InChIKey
QURGTCQTVPMGCD-UHFFFAOYSA-N
Compound name
(2-cyano-4,6-dinitrophenyl) N,N-diethylcarbamodithioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

340.03 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 341.037276 188.2
[M+Na]+ 363.019218 193.1
[M-H]- 339.022724 191.8
[M+NH4]+ 358.063823 198.5
[M+K]+ 378.993158 182.8
[M+H-H2O]+ 323.027260 181.6
[M+HCOO]- 385.028201 198.1
[M+CH3COO]- 399.043851 212.6
[M+Na-2H]- 361.004666 188.4
[M]+ 340.02945142 181.5
[M]- 340.03054858 181.5
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.