CID 316473

3-cyclohepten-1-ol

Structural Information

Molecular Formula
C7H12O
SMILES
C1CC=CCC(C1)O
InChI
InChI=1S/C7H12O/c8-7-5-3-1-2-4-6-7/h1,3,7-8H,2,4-6H2
InChIKey
QLYKCLPUYZYGSU-UHFFFAOYSA-N
Compound name
cyclohept-3-en-1-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

97
Patents

112.08881 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 113.09609 117.4
[M+Na]+ 135.07803 121.0
[M-H]- 111.08153 120.3
[M+NH4]+ 130.12263 137.7
[M+K]+ 151.05197 124.2
[M+H-H2O]+ 95.086070 113.5
[M+HCOO]- 157.08701 137.6
[M+CH3COO]- 171.10266 168.2
[M+Na-2H]- 133.06348 124.0
[M]+ 112.08826 110.3
[M]- 112.08936 110.3
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