CID 121232992

Dtxsid40872985

Structural Information

Molecular Formula
C15H18ClN3O
SMILES
CC(C1CC1)C(CN2C=NN=C2)(C3=CC=C(C=C3)Cl)O
InChI
InChI=1S/C15H18ClN3O/c1-11(12-2-3-12)15(20,8-19-9-17-18-10-19)13-4-6-14(16)7-5-13/h4-7,9-12,20H,2-3,8H2,1H3
InChIKey
KQIUGDCMFJTWIC-UHFFFAOYSA-N
Compound name
2-(4-chlorophenyl)-3-cyclopropyl-1-(1,2,4-triazol-4-yl)butan-2-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

291.11383 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 292.121106 168.5
[M+Na]+ 314.103048 177.3
[M-H]- 290.106554 173.0
[M+NH4]+ 309.147653 176.8
[M+K]+ 330.076988 170.7
[M+H-H2O]+ 274.111090 159.5
[M+HCOO]- 336.112031 181.6
[M+CH3COO]- 350.127681 199.7
[M+Na-2H]- 312.088496 171.2
[M]+ 291.11328142 171.6
[M]- 291.11437858 171.6
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.