CID 5488588

9h-pyrido(3,4-b)indole-3-carboxylic acid, 1-acetyl-

Structural Information

Molecular Formula
C14H10N2O3
SMILES
CC(=O)C1=C2C(=CC(=N1)C(=O)O)C3=CC=CC=C3N2
InChI
InChI=1S/C14H10N2O3/c1-7(17)12-13-9(6-11(16-12)14(18)19)8-4-2-3-5-10(8)15-13/h2-6,15H,1H3,(H,18,19)
InChIKey
RMLMLEMGHAUXDM-UHFFFAOYSA-N
Compound name
1-acetyl-9H-pyrido[3,4-b]indole-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

19
Patents

254.06914 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 255.07642 154.6
[M+Na]+ 277.05836 165.0
[M-H]- 253.06186 155.9
[M+NH4]+ 272.10296 171.6
[M+K]+ 293.03230 160.0
[M+H-H2O]+ 237.06640 147.8
[M+HCOO]- 299.06734 172.6
[M+CH3COO]- 313.08299 166.5
[M+Na-2H]- 275.04381 159.4
[M]+ 254.06859 156.2
[M]- 254.06969 156.2
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