CID 3155435

350698-91-8

Structural Information

Molecular Formula
C17H17ClN4O
SMILES
CC(C)(C)C1=C2C(C(=C(OC2=NN1)N)C#N)C3=CC=CC=C3Cl
InChI
InChI=1S/C17H17ClN4O/c1-17(2,3)14-13-12(9-6-4-5-7-11(9)18)10(8-19)15(20)23-16(13)22-21-14/h4-7,12H,20H2,1-3H3,(H,21,22)
InChIKey
KTAQYVDIUNPJLW-UHFFFAOYSA-N
Compound name
6-amino-3-tert-butyl-4-(2-chlorophenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

328.1091 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 329.11638 184.3
[M+Na]+ 351.09832 196.2
[M-H]- 327.10182 186.8
[M+NH4]+ 346.14292 195.7
[M+K]+ 367.07226 188.4
[M+H-H2O]+ 311.10636 170.0
[M+HCOO]- 373.10730 192.9
[M+CH3COO]- 387.12295 192.7
[M+Na-2H]- 349.08377 185.3
[M]+ 328.10855 179.8
[M]- 328.10965 179.8
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

No patent data available for this compound.