CID 736776

59334-11-1

Structural Information

Molecular Formula
C11H10N4S
SMILES
CSC1=NN(C(=C1C#N)N)C2=CC=CC=C2
InChI
InChI=1S/C11H10N4S/c1-16-11-9(7-12)10(13)15(14-11)8-5-3-2-4-6-8/h2-6H,13H2,1H3
InChIKey
IIOQJYJHSDCILE-UHFFFAOYSA-N
Compound name
5-amino-3-methylsulfanyl-1-phenylpyrazole-4-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

16
Patents

230.06262 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 231.06990 153.7
[M+Na]+ 253.05184 165.6
[M-H]- 229.05534 157.3
[M+NH4]+ 248.09644 169.4
[M+K]+ 269.02578 160.7
[M+H-H2O]+ 213.05988 139.2
[M+HCOO]- 275.06082 168.8
[M+CH3COO]- 289.07647 164.7
[M+Na-2H]- 251.03729 154.4
[M]+ 230.06207 149.8
[M]- 230.06317 149.8
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