CID 18530799

307975-67-3

Structural Information

Molecular Formula
C17H12BrClN4OS
SMILES
C1=CC=C(C=C1)/C=C(/C=N/NC(=O)C2=NNC(=C2)C3=CC=C(S3)Cl)\Br
InChI
InChI=1S/C17H12BrClN4OS/c18-12(8-11-4-2-1-3-5-11)10-20-23-17(24)14-9-13(21-22-14)15-6-7-16(19)25-15/h1-10H,(H,21,22)(H,23,24)/b12-8-,20-10+
InChIKey
XDSXALGHNBAXHR-PIBLRHIOSA-N
Compound name
N-[(E)-[(Z)-2-bromo-3-phenylprop-2-enylidene]amino]-5-(5-chlorothiophen-2-yl)-1H-pyrazole-3-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

433.96036 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 434.96764 184.4
[M+Na]+ 456.94958 196.9
[M-H]- 432.95308 195.4
[M+NH4]+ 451.99418 200.0
[M+K]+ 472.92352 181.6
[M+H-H2O]+ 416.95762 182.6
[M+HCOO]- 478.95856 199.1
[M+CH3COO]- 492.97421 197.0
[M+Na-2H]- 454.93503 185.5
[M]+ 433.95981 206.4
[M]- 433.96091 206.4
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.