CID 3001146

149488-24-4

Structural Information

Molecular Formula
C17H17BrF2N4OS
SMILES
CC(=O)NCC1=C(C(=C(C=C1)F)CCNC(=S)NC2=NC=C(C=C2)Br)F
InChI
InChI=1S/C17H17BrF2N4OS/c1-10(25)22-8-11-2-4-14(19)13(16(11)20)6-7-21-17(26)24-15-5-3-12(18)9-23-15/h2-5,9H,6-8H2,1H3,(H,22,25)(H2,21,23,24,26)
InChIKey
SXLRVUYLYFNPIP-UHFFFAOYSA-N
Compound name
N-[[3-[2-[(5-bromopyridin-2-yl)carbamothioylamino]ethyl]-2,4-difluorophenyl]methyl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

5
Patents

442.02744 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 443.03472 183.8
[M+Na]+ 465.01666 192.9
[M-H]- 441.02016 188.7
[M+NH4]+ 460.06126 195.5
[M+K]+ 480.99060 177.3
[M+H-H2O]+ 425.02470 178.2
[M+HCOO]- 487.02564 197.7
[M+CH3COO]- 501.04129 229.6
[M+Na-2H]- 463.00211 184.8
[M]+ 442.02689 200.8
[M]- 442.02799 200.8
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