CID 44722294

307975-93-5

Structural Information

Molecular Formula
C17H13ClN4OS
SMILES
C1=CC=C(C=C1)/C=C/C=N/NC(=O)C2=NNC(=C2)C3=CC=C(S3)Cl
InChI
InChI=1S/C17H13ClN4OS/c18-16-9-8-15(24-16)13-11-14(21-20-13)17(23)22-19-10-4-7-12-5-2-1-3-6-12/h1-11H,(H,20,21)(H,22,23)/b7-4+,19-10+
InChIKey
RGQULDLNJBABBL-XLWYYFMFSA-N
Compound name
5-(5-chlorothiophen-2-yl)-N-[(E)-[(E)-3-phenylprop-2-enylidene]amino]-1H-pyrazole-3-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

356.04987 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 357.05715 183.4
[M+Na]+ 379.03909 193.1
[M-H]- 355.04259 192.0
[M+NH4]+ 374.08369 198.1
[M+K]+ 395.01303 185.1
[M+H-H2O]+ 339.04713 175.0
[M+HCOO]- 401.04807 200.9
[M+CH3COO]- 415.06372 194.4
[M+Na-2H]- 377.02454 183.2
[M]+ 356.04932 187.6
[M]- 356.05042 187.6
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.