CID 3067317

81257-91-2

Structural Information

Molecular Formula
C12H10ClNO3
SMILES
C1CC2=C3C(=CC(=C2OC1)Cl)C=C(N3)C(=O)O
InChI
InChI=1S/C12H10ClNO3/c13-8-4-6-5-9(12(15)16)14-10(6)7-2-1-3-17-11(7)8/h4-5,14H,1-3H2,(H,15,16)
InChIKey
JFETXCWYGDBXRH-UHFFFAOYSA-N
Compound name
5-chloro-1,7,8,9-tetrahydropyrano[2,3-g]indole-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

251.03493 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 252.04221 150.4
[M+Na]+ 274.02415 160.8
[M-H]- 250.02765 153.0
[M+NH4]+ 269.06875 168.6
[M+K]+ 289.99809 156.0
[M+H-H2O]+ 234.03219 145.5
[M+HCOO]- 296.03313 162.9
[M+CH3COO]- 310.04878 162.7
[M+Na-2H]- 272.00960 155.6
[M]+ 251.03438 152.1
[M]- 251.03548 152.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe