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]+ 329.116376 184.3
[M+Na]+ 351.098318 196.2
[M-H]- 327.101824 186.8
[M+NH4]+ 346.142923 195.7
[M+K]+ 367.072258 188.4
[M+H-H2O]+ 311.106360 170.0
[M+HCOO]- 373.107301 192.9
[M+CH3COO]- 387.122951 192.7
[M+Na-2H]- 349.083766 185.3
[M]+ 328.10855142 179.8
[M]- 328.10964858 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.