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]+ 270.06958 158.9
[M+Na]+ 292.05152 169.7
[M-H]- 268.05502 167.7
[M+NH4]+ 287.09612 176.5
[M+K]+ 308.02546 164.7
[M+H-H2O]+ 252.05956 151.2
[M+HCOO]- 314.06050 180.3
[M+CH3COO]- 328.07615 172.1
[M+Na-2H]- 290.03697 159.1
[M]+ 269.06175 161.6
[M]- 269.06285 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.