CID 3038360

Carbonimidodithioic acid, 3-pyridinyl-, (4-bromophenyl)methyl 1-methylethyl ester

Structural Information

Molecular Formula
C16H17BrN2S2
SMILES
CC(C)(CC1=CC=C(C=C1)Br)SC(=S)NC2=CN=CC=C2
InChI
InChI=1S/C16H17BrN2S2/c1-16(2,10-12-5-7-13(17)8-6-12)21-15(20)19-14-4-3-9-18-11-14/h3-9,11H,10H2,1-2H3,(H,19,20)
InChIKey
KMQGLHWSQLCCEY-UHFFFAOYSA-N
Compound name
[1-(4-bromophenyl)-2-methylpropan-2-yl] N-pyridin-3-ylcarbamodithioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

380.00165 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 381.00893 161.9
[M+Na]+ 402.99087 172.4
[M-H]- 378.99437 169.2
[M+NH4]+ 398.03547 177.3
[M+K]+ 418.96481 157.1
[M+H-H2O]+ 362.99891 160.9
[M+HCOO]- 424.99985 171.1
[M+CH3COO]- 439.01550 211.9
[M+Na-2H]- 400.97632 166.5
[M]+ 380.00110 181.4
[M]- 380.00220 181.4
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.