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]+ 341.03728 188.2
[M+Na]+ 363.01922 193.1
[M-H]- 339.02272 191.8
[M+NH4]+ 358.06382 198.5
[M+K]+ 378.99316 182.8
[M+H-H2O]+ 323.02726 181.6
[M+HCOO]- 385.02820 198.1
[M+CH3COO]- 399.04385 212.6
[M+Na-2H]- 361.00467 188.4
[M]+ 340.02945 181.5
[M]- 340.03055 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.