CID 23620236

4923-77-7

Structural Information

Molecular Formula
C9H18
SMILES
CC[C@H]1CCCC[C@H]1C
InChI
InChI=1S/C9H18/c1-3-9-7-5-4-6-8(9)2/h8-9H,3-7H2,1-2H3/t8-,9+/m1/s1
InChIKey
XARGIVYWQPXRTC-BDAKNGLRSA-N
Compound name
trans-(1S,2R)-1-ethyl-2-methylcyclohexane
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

0
References

1391
Patents

126.140854 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 127.148130 128.9
[M+Na]+ 149.130072 134.1
[M-H]- 125.133578 131.8
[M+NH4]+ 144.174677 151.3
[M+K]+ 165.104012 133.1
[M+H-H2O]+ 109.138114 123.9
[M+HCOO]- 171.139055 149.1
[M+CH3COO]- 185.154705 173.7
[M+Na-2H]- 147.115520 133.5
[M]+ 126.14030542 124.8
[M]- 126.14140258 124.8
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

patents stripe