CID 746207

83989-90-6

Structural Information

Molecular Formula
C14H12N2OS
SMILES
C1CCC2=C(C1)C(=C(C(=S)N2)C#N)C3=CC=CO3
InChI
InChI=1S/C14H12N2OS/c15-8-10-13(12-6-3-7-17-12)9-4-1-2-5-11(9)16-14(10)18/h3,6-7H,1-2,4-5H2,(H,16,18)
InChIKey
MTTDRMWFWJDYJL-UHFFFAOYSA-N
Compound name
4-(furan-2-yl)-2-sulfanylidene-5,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

7
References

8
Patents

256.06705 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 257.07433 161.4
[M+Na]+ 279.05627 173.7
[M-H]- 255.05977 166.3
[M+NH4]+ 274.10087 177.1
[M+K]+ 295.03021 166.6
[M+H-H2O]+ 239.06431 148.6
[M+HCOO]- 301.06525 172.5
[M+CH3COO]- 315.08090 172.0
[M+Na-2H]- 277.04172 162.8
[M]+ 256.06650 155.9
[M]- 256.06760 155.9
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