CID 5282654

5-methyl-2-undecenoic acid

Structural Information

Molecular Formula
C12H22O2
SMILES
CCCCCCC(C)C/C=C/C(=O)O
InChI
InChI=1S/C12H22O2/c1-3-4-5-6-8-11(2)9-7-10-12(13)14/h7,10-11H,3-6,8-9H2,1-2H3,(H,13,14)/b10-7+
InChIKey
ROYFWQWGQUTENN-JXMROGBWSA-N
Compound name
(E)-5-methylundec-2-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

71
Patents

198.16199 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 199.16927 151.2
[M+Na]+ 221.15121 155.7
[M-H]- 197.15471 149.2
[M+NH4]+ 216.19581 169.9
[M+K]+ 237.12515 153.6
[M+H-H2O]+ 181.15925 146.0
[M+HCOO]- 243.16019 170.4
[M+CH3COO]- 257.17584 185.8
[M+Na-2H]- 219.13666 152.0
[M]+ 198.16144 152.9
[M]- 198.16254 152.9
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