CID 17779

(1alpha,2alpha,4beta)-1,2,4-trimethylcyclopentane

Structural Information

Molecular Formula
C8H16
SMILES
CC1CC(C(C1)C)C
InChI
InChI=1S/C8H16/c1-6-4-7(2)8(3)5-6/h6-8H,4-5H2,1-3H3
InChIKey
PNUFYSGVPVMNRN-UHFFFAOYSA-N
Compound name
1,2,4-trimethylcyclopentane
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

0
References

508
Patents

112.1252 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 113.132476 124.3
[M+Na]+ 135.114418 131.9
[M-H]- 111.117924 128.0
[M+NH4]+ 130.159023 149.4
[M+K]+ 151.088358 131.0
[M+H-H2O]+ 95.122460 120.0
[M+HCOO]- 157.123401 146.9
[M+CH3COO]- 171.139051 171.6
[M+Na-2H]- 133.099866 127.5
[M]+ 112.12465142 122.3
[M]- 112.12574858 122.3
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

patents stripe