CID 394914

Nsc699007

Structural Information

Molecular Formula
C11H14N2O4S3
SMILES
CCN(CC)C(=S)SS(=O)(=O)C1=CC=CC=C1[N+](=O)[O-]
InChI
InChI=1S/C11H14N2O4S3/c1-3-12(4-2)11(18)19-20(16,17)10-8-6-5-7-9(10)13(14)15/h5-8H,3-4H2,1-2H3
InChIKey
GFRUXBKTCIYXAD-UHFFFAOYSA-N
Compound name
(2-nitrophenyl)sulfonyl N,N-diethylcarbamodithioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

334.01157 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 335.01885 170.7
[M+Na]+ 357.00079 174.6
[M-H]- 333.00429 173.4
[M+NH4]+ 352.04539 183.1
[M+K]+ 372.97473 164.4
[M+H-H2O]+ 317.00883 167.0
[M+HCOO]- 379.00977 177.3
[M+CH3COO]- 393.02542 202.3
[M+Na-2H]- 354.98624 173.4
[M]+ 334.01102 170.1
[M]- 334.01212 170.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.