CID 77845606

1637739-82-2

Structural Information

Molecular Formula
C16H13F3N4O
SMILES
CC1=NN(C2=C1C(C(=C(O2)N)C#N)C3=CC=C(C=C3)C(F)(F)F)C
InChI
InChI=1S/C16H13F3N4O/c1-8-12-13(9-3-5-10(6-4-9)16(17,18)19)11(7-20)14(21)24-15(12)23(2)22-8/h3-6,13H,21H2,1-2H3
InChIKey
IJCMHHSFXFMZAI-UHFFFAOYSA-N
Compound name
6-amino-1,3-dimethyl-4-[4-(trifluoromethyl)phenyl]-4H-pyrano[2,3-c]pyrazole-5-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

7
References

41
Patents

334.10416 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 335.11144 174.9
[M+Na]+ 357.09338 187.3
[M-H]- 333.09688 175.3
[M+NH4]+ 352.13798 185.8
[M+K]+ 373.06732 181.1
[M+H-H2O]+ 317.10142 157.7
[M+HCOO]- 379.10236 186.6
[M+CH3COO]- 393.11801 222.6
[M+Na-2H]- 355.07883 175.4
[M]+ 334.10361 167.1
[M]- 334.10471 167.1
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