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]+ 328.07503 181.7
[M+Na]+ 350.05697 194.1
[M-H]- 326.06047 182.1
[M+NH4]+ 345.10157 194.8
[M+K]+ 366.03091 186.5
[M+H-H2O]+ 310.06501 168.8
[M+HCOO]- 372.06595 190.9
[M+CH3COO]- 386.08160 190.3
[M+Na-2H]- 348.04242 181.8
[M]+ 327.06720 181.0
[M]- 327.06830 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.