CID 3001079

Pt-113

Structural Information

Molecular Formula
C16H15BrF2N4OS
SMILES
CNC(=O)C1=C(C(=C(C=C1)F)CCNC(=S)NC2=NC=C(C=C2)Br)F
InChI
InChI=1S/C16H15BrF2N4OS/c1-20-15(24)11-3-4-12(18)10(14(11)19)6-7-21-16(25)23-13-5-2-9(17)8-22-13/h2-5,8H,6-7H2,1H3,(H,20,24)(H2,21,22,23,25)
InChIKey
YHRQSPRSRROVMC-UHFFFAOYSA-N
Compound name
3-[2-[(5-bromopyridin-2-yl)carbamothioylamino]ethyl]-2,4-difluoro-N-methylbenzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

20
Patents

428.0118 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 429.01908 179.6
[M+Na]+ 451.00102 189.1
[M-H]- 427.00452 184.7
[M+NH4]+ 446.04562 191.9
[M+K]+ 466.97496 173.7
[M+H-H2O]+ 411.00906 174.2
[M+HCOO]- 473.01000 193.8
[M+CH3COO]- 487.02565 226.9
[M+Na-2H]- 448.98647 181.0
[M]+ 428.01125 196.3
[M]- 428.01235 196.3
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