CID 3407389

2-[({10-cyano-13-oxo-1,8-diazatricyclo[7.4.0.0,2,7]trideca-2,4,6,9,11-pentaen-11-yl}methyl)sulfanyl]propanoic acid

Structural Information

Molecular Formula
C16H13N3O3S
SMILES
CC(C(=O)O)SCC1=CC(=O)N2C3=CC=CC=C3NC2=C1C#N
InChI
InChI=1S/C16H13N3O3S/c1-9(16(21)22)23-8-10-6-14(20)19-13-5-3-2-4-12(13)18-15(19)11(10)7-17/h2-6,9,18H,8H2,1H3,(H,21,22)
InChIKey
GULQCZYYKHCNEZ-UHFFFAOYSA-N
Compound name
2-[(4-cyano-1-oxo-5H-pyrido[1,2-a]benzimidazol-3-yl)methylsulfanyl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

0
Patents

327.06775 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 328.075026 181.7
[M+Na]+ 350.056968 194.1
[M-H]- 326.060474 182.1
[M+NH4]+ 345.101573 194.8
[M+K]+ 366.030908 186.5
[M+H-H2O]+ 310.065010 168.8
[M+HCOO]- 372.065951 190.9
[M+CH3COO]- 386.081601 190.3
[M+Na-2H]- 348.042416 181.8
[M]+ 327.06720142 181.0
[M]- 327.06829858 181.0
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

No patent data available for this compound.