CID 3008023

2-dimethylaminoethyl n-[(4-bromophenyl)methyl]carbamodithioate

Structural Information

Molecular Formula
C12H17BrN2S2
SMILES
CN(C)CCSC(=S)NCC1=CC=C(C=C1)Br
InChI
InChI=1S/C12H17BrN2S2/c1-15(2)7-8-17-12(16)14-9-10-3-5-11(13)6-4-10/h3-6H,7-9H2,1-2H3,(H,14,16)
InChIKey
LTKZOPLFUARDCQ-UHFFFAOYSA-N
Compound name
2-(dimethylamino)ethyl N-[(4-bromophenyl)methyl]carbamodithioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

332.00165 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 333.00893 150.6
[M+Na]+ 354.99087 160.0
[M-H]- 330.99437 157.3
[M+NH4]+ 350.03547 169.2
[M+K]+ 370.96481 146.1
[M+H-H2O]+ 314.99891 148.8
[M+HCOO]- 376.99985 162.5
[M+CH3COO]- 391.01550 210.0
[M+Na-2H]- 352.97632 153.3
[M]+ 332.00110 171.1
[M]- 332.00220 171.1
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.