CID 47237

Azulene-1-carboxylic acid

Structural Information

Molecular Formula
C11H8O2
SMILES
C1=CC=C2C=CC(=C2C=C1)C(=O)O
InChI
InChI=1S/C11H8O2/c12-11(13)10-7-6-8-4-2-1-3-5-9(8)10/h1-7H,(H,12,13)
InChIKey
HGLFWLLFPGIKOT-UHFFFAOYSA-N
Compound name
azulene-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

149
Patents

172.05243 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 173.05971 131.8
[M+Na]+ 195.04165 139.5
[M-H]- 171.04515 137.1
[M+NH4]+ 190.08625 153.0
[M+K]+ 211.01559 140.4
[M+H-H2O]+ 155.04969 128.3
[M+HCOO]- 217.05063 155.1
[M+CH3COO]- 231.06628 179.0
[M+Na-2H]- 193.02710 138.0
[M]+ 172.05188 130.3
[M]- 172.05298 130.3
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