CID 3003359

1-[2-(5-bromo-2-thienyl)ethyl]-3-(4,6-dimethyl-2-pyridyl)thiourea

Structural Information

Molecular Formula
C14H16BrN3S2
SMILES
CC1=CC(=NC(=C1)NC(=S)NCCC2=CC=C(S2)Br)C
InChI
InChI=1S/C14H16BrN3S2/c1-9-7-10(2)17-13(8-9)18-14(19)16-6-5-11-3-4-12(15)20-11/h3-4,7-8H,5-6H2,1-2H3,(H2,16,17,18,19)
InChIKey
SHJWGWIKUIVKAW-UHFFFAOYSA-N
Compound name
1-[2-(5-bromothiophen-2-yl)ethyl]-3-(4,6-dimethylpyridin-2-yl)thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

368.9969 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 370.00418 159.7
[M+Na]+ 391.98612 171.8
[M-H]- 367.98962 168.0
[M+NH4]+ 387.03072 177.5
[M+K]+ 407.96006 156.5
[M+H-H2O]+ 351.99416 158.5
[M+HCOO]- 413.99510 172.4
[M+CH3COO]- 428.01075 212.7
[M+Na-2H]- 389.97157 161.5
[M]+ 368.99635 180.1
[M]- 368.99745 180.1
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.