CID 139598185

Ns00002062

Structural Information

Molecular Formula
C15H18ClN3O
SMILES
CC(C)(C)C(=O)[C@H](CC1=CC=C(C=C1)Cl)N2C=CN=N2
InChI
InChI=1S/C15H18ClN3O/c1-15(2,3)14(20)13(19-9-8-17-18-19)10-11-4-6-12(16)7-5-11/h4-9,13H,10H2,1-3H3/t13-/m0/s1
InChIKey
ZGWQNJHIJAMLCE-ZDUSSCGKSA-N
Compound name
(2S)-1-(4-chlorophenyl)-4,4-dimethyl-2-(triazol-1-yl)pentan-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

291.11383 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 292.121106 167.9
[M+Na]+ 314.103048 175.7
[M-H]- 290.106554 170.6
[M+NH4]+ 309.147653 181.8
[M+K]+ 330.076988 171.0
[M+H-H2O]+ 274.111090 159.0
[M+HCOO]- 336.112031 180.8
[M+CH3COO]- 350.127681 200.4
[M+Na-2H]- 312.088496 170.0
[M]+ 291.11328142 170.8
[M]- 291.11437858 170.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.