CID 288225

Methyl 2-oxocycloheptane-1-carboxylate

Structural Information

Molecular Formula
C9H14O3
SMILES
COC(=O)C1CCCCCC1=O
InChI
InChI=1S/C9H14O3/c1-12-9(11)7-5-3-2-4-6-8(7)10/h7H,2-6H2,1H3
InChIKey
BLNHITXSJKCQGZ-UHFFFAOYSA-N
Compound name
methyl 2-oxocycloheptane-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

328
Patents

170.0943 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 171.101576 129.6
[M+Na]+ 193.083518 133.1
[M-H]- 169.087024 133.7
[M+NH4]+ 188.128123 148.4
[M+K]+ 209.057458 137.3
[M+H-H2O]+ 153.091560 125.1
[M+HCOO]- 215.092501 149.2
[M+CH3COO]- 229.108151 180.0
[M+Na-2H]- 191.068966 133.1
[M]+ 170.09375142 124.8
[M]- 170.09484858 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