CID 3001148

181305-22-6

Structural Information

Molecular Formula
C16H17BrF2N4S
SMILES
CN(C)C1=C(C(=C(C=C1)F)CCNC(=S)NC2=NC=C(C=C2)Br)F
InChI
InChI=1S/C16H17BrF2N4S/c1-23(2)13-5-4-12(18)11(15(13)19)7-8-20-16(24)22-14-6-3-10(17)9-21-14/h3-6,9H,7-8H2,1-2H3,(H2,20,21,22,24)
InChIKey
SJGIKNOOIMIQBF-UHFFFAOYSA-N
Compound name
1-(5-bromopyridin-2-yl)-3-[2-[3-(dimethylamino)-2,6-difluorophenyl]ethyl]thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

414.03253 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 415.03981 177.9
[M+Na]+ 437.02175 187.9
[M-H]- 413.02525 184.4
[M+NH4]+ 432.06635 191.6
[M+K]+ 452.99569 173.3
[M+H-H2O]+ 397.02979 172.5
[M+HCOO]- 459.03073 193.2
[M+CH3COO]- 473.04638 228.3
[M+Na-2H]- 435.00720 179.6
[M]+ 414.03198 195.8
[M]- 414.03308 195.8
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.