CID 2856977

(1r,3s,5r,7s)-3-(1h-1,2,4-triazol-1-yl)adamantane-1-carboxylic acid

Structural Information

Molecular Formula
C13H17N3O2
SMILES
C1C2CC3(CC1CC(C2)(C3)N4C=NC=N4)C(=O)O
InChI
InChI=1S/C13H17N3O2/c17-11(18)12-2-9-1-10(3-12)5-13(4-9,6-12)16-8-14-7-15-16/h7-10H,1-6H2,(H,17,18)
InChIKey
NTUMBFHGMUZUBG-UHFFFAOYSA-N
Compound name
3-(1,2,4-triazol-1-yl)adamantane-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

247.13208 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 248.13936 153.8
[M+Na]+ 270.12130 157.8
[M-H]- 246.12480 147.6
[M+NH4]+ 265.16590 176.6
[M+K]+ 286.09524 154.2
[M+H-H2O]+ 230.12934 144.6
[M+HCOO]- 292.13028 157.8
[M+CH3COO]- 306.14593 161.6
[M+Na-2H]- 268.10675 163.5
[M]+ 247.13153 154.0
[M]- 247.13263 154.0
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.