CID 3001036

Msc-127

Structural Information

Molecular Formula
C15H12ClF2N3S
SMILES
C1[C@@H]([C@@H]1NC(=S)NC2=NC=C(C=C2)Cl)C3=C(C=CC=C3F)F
InChI
InChI=1S/C15H12ClF2N3S/c16-8-4-5-13(19-7-8)21-15(22)20-12-6-9(12)14-10(17)2-1-3-11(14)18/h1-5,7,9,12H,6H2,(H2,19,20,21,22)/t9-,12+/m0/s1
InChIKey
MLQMPUODICNZDI-JOYOIKCWSA-N
Compound name
1-(5-chloropyridin-2-yl)-3-[(1R,2R)-2-(2,6-difluorophenyl)cyclopropyl]thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

94
Patents

339.04086 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 340.04814 159.8
[M+Na]+ 362.03008 170.1
[M-H]- 338.03358 166.2
[M+NH4]+ 357.07468 168.6
[M+K]+ 378.00402 161.6
[M+H-H2O]+ 322.03812 150.6
[M+HCOO]- 384.03906 173.1
[M+CH3COO]- 398.05471 170.3
[M+Na-2H]- 360.01553 161.4
[M]+ 339.04031 161.9
[M]- 339.04141 161.9
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