CID 3008029

2-dimethylaminoethyl n-[(2-methyl-5-nitro-phenyl)methyl]carbamodithioate

Structural Information

Molecular Formula
C13H19N3O2S2
SMILES
CC1=C(C=C(C=C1)[N+](=O)[O-])CNC(=S)SCCN(C)C
InChI
InChI=1S/C13H19N3O2S2/c1-10-4-5-12(16(17)18)8-11(10)9-14-13(19)20-7-6-15(2)3/h4-5,8H,6-7,9H2,1-3H3,(H,14,19)
InChIKey
MZRMAXKWNDJXGV-UHFFFAOYSA-N
Compound name
2-(dimethylamino)ethyl N-[(2-methyl-5-nitrophenyl)methyl]carbamodithioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

313.09186 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 314.09914 167.1
[M+Na]+ 336.08108 170.7
[M-H]- 312.08458 170.8
[M+NH4]+ 331.12568 181.2
[M+K]+ 352.05502 162.0
[M+H-H2O]+ 296.08912 163.3
[M+HCOO]- 358.09006 181.0
[M+CH3COO]- 372.10571 206.5
[M+Na-2H]- 334.06653 167.8
[M]+ 313.09131 167.6
[M]- 313.09241 167.6
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.