CID 3001771

Pett der., hi-254

Structural Information

Molecular Formula
C14H13BrClN3S
SMILES
C1=CC(=CC(=C1)Cl)CCNC(=S)NC2=NC=C(C=C2)Br
InChI
InChI=1S/C14H13BrClN3S/c15-11-4-5-13(18-9-11)19-14(20)17-7-6-10-2-1-3-12(16)8-10/h1-5,8-9H,6-7H2,(H2,17,18,19,20)
InChIKey
NGPIBDYOANCJGA-UHFFFAOYSA-N
Compound name
1-(5-bromopyridin-2-yl)-3-[2-(3-chlorophenyl)ethyl]thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

32
Patents

368.9702 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 369.97748 163.1
[M+Na]+ 391.95942 174.3
[M-H]- 367.96292 170.9
[M+NH4]+ 387.00402 179.2
[M+K]+ 407.93336 158.4
[M+H-H2O]+ 351.96746 161.7
[M+HCOO]- 413.96840 175.7
[M+CH3COO]- 427.98405 211.1
[M+Na-2H]- 389.94487 168.4
[M]+ 368.96965 183.4
[M]- 368.97075 183.4
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