CID 4465738

(5-amino-1-phenyl-1h-pyrazol-4-yl)(2-thienyl)methanone

Structural Information

Molecular Formula
C14H11N3OS
SMILES
C1=CC=C(C=C1)N2C(=C(C=N2)C(=O)C3=CC=CS3)N
InChI
InChI=1S/C14H11N3OS/c15-14-11(13(18)12-7-4-8-19-12)9-16-17(14)10-5-2-1-3-6-10/h1-9H,15H2
InChIKey
YCKZCGURJORLSP-UHFFFAOYSA-N
Compound name
(5-amino-1-phenylpyrazol-4-yl)-thiophen-2-ylmethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

269.0623 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 270.069576 158.9
[M+Na]+ 292.051518 169.7
[M-H]- 268.055024 167.7
[M+NH4]+ 287.096123 176.5
[M+K]+ 308.025458 164.7
[M+H-H2O]+ 252.059560 151.2
[M+HCOO]- 314.060501 180.3
[M+CH3COO]- 328.076151 172.1
[M+Na-2H]- 290.036966 159.1
[M]+ 269.06175142 161.6
[M]- 269.06284858 161.6
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.