CID 382399

Nsc669957

Structural Information

Molecular Formula
C12H14N2O2S
SMILES
CC1C(=O)N2CCNC3=C2C(=CC(=C3)OC)S1
InChI
InChI=1S/C12H14N2O2S/c1-7-12(15)14-4-3-13-9-5-8(16-2)6-10(17-7)11(9)14/h5-7,13H,3-4H2,1-2H3
InChIKey
LEXHRFQNYLXKNR-UHFFFAOYSA-N
Compound name
7-methoxy-3-methyl-4-thia-1,10-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

250.0776 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 251.08488 153.5
[M+Na]+ 273.06682 161.6
[M-H]- 249.07032 153.6
[M+NH4]+ 268.11142 170.5
[M+K]+ 289.04076 157.2
[M+H-H2O]+ 233.07486 146.7
[M+HCOO]- 295.07580 162.3
[M+CH3COO]- 309.09145 164.0
[M+Na-2H]- 271.05227 157.2
[M]+ 250.07705 153.6
[M]- 250.07815 153.6
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.