CID 3008030

2-dimethylaminoethyl n-[(3-nitrophenyl)methyl]carbamodithioate

Structural Information

Molecular Formula
C12H17N3O2S2
SMILES
CN(C)CCSC(=S)NCC1=CC(=CC=C1)[N+](=O)[O-]
InChI
InChI=1S/C12H17N3O2S2/c1-14(2)6-7-19-12(18)13-9-10-4-3-5-11(8-10)15(16)17/h3-5,8H,6-7,9H2,1-2H3,(H,13,18)
InChIKey
VERBFVIAMIOLFW-UHFFFAOYSA-N
Compound name
2-(dimethylamino)ethyl N-[(3-nitrophenyl)methyl]carbamodithioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

299.07623 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 300.08351 163.0
[M+Na]+ 322.06545 166.3
[M-H]- 298.06895 166.5
[M+NH4]+ 317.11005 177.4
[M+K]+ 338.03939 157.8
[M+H-H2O]+ 282.07349 159.2
[M+HCOO]- 344.07443 177.3
[M+CH3COO]- 358.09008 202.5
[M+Na-2H]- 320.05090 164.7
[M]+ 299.07568 162.8
[M]- 299.07678 162.8
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.