CID 620226

210825-11-9

Structural Information

Molecular Formula
C14H10N2OS
SMILES
C1=CC=C(C=C1)N2C=C(C(=N2)C3=CC=CS3)C=O
InChI
InChI=1S/C14H10N2OS/c17-10-11-9-16(12-5-2-1-3-6-12)15-14(11)13-7-4-8-18-13/h1-10H
InChIKey
HVDFEBGVPKLCCY-UHFFFAOYSA-N
Compound name
1-phenyl-3-thiophen-2-ylpyrazole-4-carbaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

11
Patents

254.05139 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 255.05867 155.1
[M+Na]+ 277.04061 167.3
[M-H]- 253.04411 164.3
[M+NH4]+ 272.08521 174.0
[M+K]+ 293.01455 162.3
[M+H-H2O]+ 237.04865 147.7
[M+HCOO]- 299.04959 177.1
[M+CH3COO]- 313.06524 169.3
[M+Na-2H]- 275.02606 156.2
[M]+ 254.05084 159.9
[M]- 254.05194 159.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe