CID 3001078

Pt-104

Structural Information

Molecular Formula
C14H12BrF2N3S
SMILES
C1=CC(=C(C(=C1)F)CCNC(=S)NC2=NC=C(C=C2)Br)F
InChI
InChI=1S/C14H12BrF2N3S/c15-9-4-5-13(19-8-9)20-14(21)18-7-6-10-11(16)2-1-3-12(10)17/h1-5,8H,6-7H2,(H2,18,19,20,21)
InChIKey
TWONRKIIQCCNQJ-UHFFFAOYSA-N
Compound name
1-(5-bromopyridin-2-yl)-3-[2-(2,6-difluorophenyl)ethyl]thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

7
References

44
Patents

370.99033 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 371.99761 165.3
[M+Na]+ 393.97955 176.3
[M-H]- 369.98305 170.7
[M+NH4]+ 389.02415 180.4
[M+K]+ 409.95349 161.1
[M+H-H2O]+ 353.98759 161.2
[M+HCOO]- 415.98853 180.1
[M+CH3COO]- 430.00418 213.8
[M+Na-2H]- 391.96500 168.8
[M]+ 370.98978 181.9
[M]- 370.99088 181.9
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