CID 3002935

Hi516

Structural Information

Molecular Formula
C14H21BrN4S
SMILES
CC1CCCCN1CCNC(=S)NC2=NC=C(C=C2)Br
InChI
InChI=1S/C14H21BrN4S/c1-11-4-2-3-8-19(11)9-7-16-14(20)18-13-6-5-12(15)10-17-13/h5-6,10-11H,2-4,7-9H2,1H3,(H2,16,17,18,20)
InChIKey
GWUVHIUBCDIUAA-UHFFFAOYSA-N
Compound name
1-(5-bromopyridin-2-yl)-3-[2-(2-methylpiperidin-1-yl)ethyl]thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

3
Patents

356.06702 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 357.07430 164.8
[M+Na]+ 379.05624 172.2
[M-H]- 355.05974 170.2
[M+NH4]+ 374.10084 178.9
[M+K]+ 395.03018 158.3
[M+H-H2O]+ 339.06428 162.0
[M+HCOO]- 401.06522 176.6
[M+CH3COO]- 415.08087 211.3
[M+Na-2H]- 377.04169 167.8
[M]+ 356.06647 179.7
[M]- 356.06757 179.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe