CID 250075

Methyl bicyclo[2.2.1]hept-5-ene-2-carboxylate

Structural Information

Molecular Formula
C9H12O2
SMILES
COC(=O)C1CC2CC1C=C2
InChI
InChI=1S/C9H12O2/c1-11-9(10)8-5-6-2-3-7(8)4-6/h2-3,6-8H,4-5H2,1H3
InChIKey
RMAZRAQKPTXZNL-UHFFFAOYSA-N
Compound name
methyl bicyclo[2.2.1]hept-5-ene-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

4397
Patents

152.08372 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 153.090996 133.8
[M+Na]+ 175.072938 141.7
[M-H]- 151.076444 137.0
[M+NH4]+ 170.117543 160.2
[M+K]+ 191.046878 140.6
[M+H-H2O]+ 135.080980 129.9
[M+HCOO]- 197.081921 156.2
[M+CH3COO]- 211.097571 175.7
[M+Na-2H]- 173.058386 137.3
[M]+ 152.08317142 134.8
[M]- 152.08426858 134.8
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