CID 10909576

Hept-5-ynoic acid

Structural Information

Molecular Formula
C7H10O2
SMILES
CC#CCCCC(=O)O
InChI
InChI=1S/C7H10O2/c1-2-3-4-5-6-7(8)9/h4-6H2,1H3,(H,8,9)
InChIKey
MHGHBWVIEFLKBM-UHFFFAOYSA-N
Compound name
hept-5-ynoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

95
Patents

126.06808 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 127.07536 125.6
[M+Na]+ 149.05730 134.7
[M-H]- 125.06080 124.2
[M+NH4]+ 144.10190 144.9
[M+K]+ 165.03124 132.9
[M+H-H2O]+ 109.06534 115.5
[M+HCOO]- 171.06628 142.0
[M+CH3COO]- 185.08193 178.5
[M+Na-2H]- 147.04275 130.0
[M]+ 126.06753 121.0
[M]- 126.06863 121.0
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