CID 15954827

Schembl6816736

Structural Information

Molecular Formula
C18H16ClN5OS
SMILES
CC(=O)NC1=CC=C(C=C1)NC(=S)NC2=CC(=C(C=C2)C3=CC=NN3)Cl
InChI
InChI=1S/C18H16ClN5OS/c1-11(25)21-12-2-4-13(5-3-12)22-18(26)23-14-6-7-15(16(19)10-14)17-8-9-20-24-17/h2-10H,1H3,(H,20,24)(H,21,25)(H2,22,23,26)
InChIKey
VSZIEFLXLCODOL-UHFFFAOYSA-N
Compound name
N-[4-[[3-chloro-4-(1H-pyrazol-5-yl)phenyl]carbamothioylamino]phenyl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

49
Patents

385.07642 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 386.08370 187.7
[M+Na]+ 408.06564 194.7
[M-H]- 384.06914 194.3
[M+NH4]+ 403.11024 198.3
[M+K]+ 424.03958 186.4
[M+H-H2O]+ 368.07368 179.1
[M+HCOO]- 430.07462 200.9
[M+CH3COO]- 444.09027 196.5
[M+Na-2H]- 406.05109 188.2
[M]+ 385.07587 188.2
[M]- 385.07697 188.2
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

patents stripe