CID 4646667

5-amino-3-[(4-methoxyphenyl)amino]-1h-pyrazole-4-carbonitrile

Structural Information

Molecular Formula
C11H11N5O
SMILES
COC1=CC=C(C=C1)NC2=NNC(=C2C#N)N
InChI
InChI=1S/C11H11N5O/c1-17-8-4-2-7(3-5-8)14-11-9(6-12)10(13)15-16-11/h2-5H,1H3,(H4,13,14,15,16)
InChIKey
FLMZLZRMLJQFJA-UHFFFAOYSA-N
Compound name
5-amino-3-(4-methoxyanilino)-1H-pyrazole-4-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

10
Patents

229.09636 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 230.103636 151.4
[M+Na]+ 252.085578 160.9
[M-H]- 228.089084 152.8
[M+NH4]+ 247.130183 165.0
[M+K]+ 268.059518 156.4
[M+H-H2O]+ 212.093620 136.0
[M+HCOO]- 274.094561 170.8
[M+CH3COO]- 288.110211 203.1
[M+Na-2H]- 250.071026 155.0
[M]+ 229.09581142 144.1
[M]- 229.09690858 144.1
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