CID 467125

Schembl7336483

Structural Information

Molecular Formula
C17H20N2O2S
SMILES
C1CCC2=C(CC1)SC3=NC=C(N23)C(CCC4=CC=CO4)O
InChI
InChI=1S/C17H20N2O2S/c20-15(9-8-12-5-4-10-21-12)14-11-18-17-19(14)13-6-2-1-3-7-16(13)22-17/h4-5,10-11,15,20H,1-3,6-9H2
InChIKey
VTZSIQJXZNFSPN-UHFFFAOYSA-N
Compound name
3-(furan-2-yl)-1-(7-thia-2,5-diazatricyclo[6.5.0.02,6]trideca-1(8),3,5-trien-3-yl)propan-1-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

316.12454 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 317.13182 174.6
[M+Na]+ 339.11376 183.0
[M-H]- 315.11726 182.8
[M+NH4]+ 334.15836 191.8
[M+K]+ 355.08770 182.5
[M+H-H2O]+ 299.12180 169.6
[M+HCOO]- 361.12274 189.7
[M+CH3COO]- 375.13839 185.8
[M+Na-2H]- 337.09921 172.7
[M]+ 316.12399 177.3
[M]- 316.12509 177.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe