CID 600131

81000-11-5

Structural Information

Molecular Formula
C14H12N4O
SMILES
CC1=C2C(C(=C(OC2=NN1)N)C#N)C3=CC=CC=C3
InChI
InChI=1S/C14H12N4O/c1-8-11-12(9-5-3-2-4-6-9)10(7-15)13(16)19-14(11)18-17-8/h2-6,12H,16H2,1H3,(H,17,18)
InChIKey
XOPHPVPLGMSODQ-UHFFFAOYSA-N
Compound name
6-amino-3-methyl-4-phenyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

8
Patents

252.1011 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 253.10838 159.1
[M+Na]+ 275.09032 170.4
[M-H]- 251.09382 161.6
[M+NH4]+ 270.13492 172.1
[M+K]+ 291.06426 163.9
[M+H-H2O]+ 235.09836 144.1
[M+HCOO]- 297.09930 174.5
[M+CH3COO]- 311.11495 169.0
[M+Na-2H]- 273.07577 162.4
[M]+ 252.10055 152.1
[M]- 252.10165 152.1
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