CID 2861379

6-amino-3-tert-butyl-4-(2-chloro-6-fluorophenyl)-1,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile

Structural Information

Molecular Formula
C17H16ClFN4O
SMILES
CC(C)(C)C1=C2C(C(=C(OC2=NN1)N)C#N)C3=C(C=CC=C3Cl)F
InChI
InChI=1S/C17H16ClFN4O/c1-17(2,3)14-13-11(12-9(18)5-4-6-10(12)19)8(7-20)15(21)24-16(13)23-22-14/h4-6,11H,21H2,1-3H3,(H,22,23)
InChIKey
AHAMHZSLSGMKNN-UHFFFAOYSA-N
Compound name
6-amino-3-tert-butyl-4-(2-chloro-6-fluorophenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

346.09967 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 347.10695 185.5
[M+Na]+ 369.08889 197.9
[M-H]- 345.09239 187.0
[M+NH4]+ 364.13349 196.4
[M+K]+ 385.06283 190.0
[M+H-H2O]+ 329.09693 170.6
[M+HCOO]- 391.09787 193.2
[M+CH3COO]- 405.11352 193.6
[M+Na-2H]- 367.07434 185.4
[M]+ 346.09912 180.3
[M]- 346.10022 180.3
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

No patent data available for this compound.