CID 6891681

308095-81-0

Structural Information

Molecular Formula
C18H15ClN4O2S
SMILES
COC1=CC=CC=C1/C=C/C=N/NC(=O)C2=NNC(=C2)C3=CC=C(S3)Cl
InChI
InChI=1S/C18H15ClN4O2S/c1-25-15-7-3-2-5-12(15)6-4-10-20-23-18(24)14-11-13(21-22-14)16-8-9-17(19)26-16/h2-11H,1H3,(H,21,22)(H,23,24)/b6-4+,20-10+
InChIKey
XMCZNBBJJIPZMV-PHNSAVJNSA-N
Compound name
5-(5-chlorothiophen-2-yl)-N-[(E)-[(E)-3-(2-methoxyphenyl)prop-2-enylidene]amino]-1H-pyrazole-3-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

386.06042 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 387.06770 190.9
[M+Na]+ 409.04964 200.6
[M-H]- 385.05314 199.7
[M+NH4]+ 404.09424 204.5
[M+K]+ 425.02358 193.0
[M+H-H2O]+ 369.05768 182.5
[M+HCOO]- 431.05862 208.2
[M+CH3COO]- 445.07427 201.6
[M+Na-2H]- 407.03509 189.7
[M]+ 386.05987 197.2
[M]- 386.06097 197.2
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

No patent data available for this compound.