CID 3833874

11-ethyl-13-sulfanyl-1,8-diazatricyclo[7.4.0.0,2,7]trideca-2,4,6,8,10,12-hexaene-10-carbonitrile

Structural Information

Molecular Formula
C14H11N3S
SMILES
CCC1=CC(=S)N2C3=CC=CC=C3NC2=C1C#N
InChI
InChI=1S/C14H11N3S/c1-2-9-7-13(18)17-12-6-4-3-5-11(12)16-14(17)10(9)8-15/h3-7,16H,2H2,1H3
InChIKey
QRRPOVODEZWZSH-UHFFFAOYSA-N
Compound name
3-ethyl-1-sulfanylidene-5H-pyrido[1,2-a]benzimidazole-4-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

7
References

0
Patents

253.06737 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 254.07465 162.7
[M+Na]+ 276.05659 177.8
[M-H]- 252.06009 164.7
[M+NH4]+ 271.10119 179.9
[M+K]+ 292.03053 168.9
[M+H-H2O]+ 236.06463 149.9
[M+HCOO]- 298.06557 175.2
[M+CH3COO]- 312.08122 173.7
[M+Na-2H]- 274.04204 165.5
[M]+ 253.06682 161.1
[M]- 253.06792 161.1
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.