CID 384696

Nsc674927

Structural Information

Molecular Formula
C12H14N2O2S
SMILES
COC1=CC2=C3C(=C1)SCCC(=O)N3CCN2
InChI
InChI=1S/C12H14N2O2S/c1-16-8-6-9-12-10(7-8)17-5-2-11(15)14(12)4-3-13-9/h6-7,13H,2-5H2,1H3
InChIKey
ZJCPQZLWLBGQOL-UHFFFAOYSA-N
Compound name
7-methoxy-10-thia-1,4-diazatricyclo[7.4.1.05,14]tetradeca-5(14),6,8-trien-13-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

250.0776 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 251.08488 153.9
[M+Na]+ 273.06682 159.8
[M-H]- 249.07032 155.3
[M+NH4]+ 268.11142 169.7
[M+K]+ 289.04076 159.7
[M+H-H2O]+ 233.07486 147.5
[M+HCOO]- 295.07580 162.9
[M+CH3COO]- 309.09145 163.7
[M+Na-2H]- 271.05227 157.6
[M]+ 250.07705 150.5
[M]- 250.07815 150.5
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

No patent data available for this compound.