CID 383982

Nsc672985

Structural Information

Molecular Formula
C17H14N2O2S
SMILES
CC1=NC2=C3N1C(=O)C(SC3=CC(=C2)OC)C4=CC=CC=C4
InChI
InChI=1S/C17H14N2O2S/c1-10-18-13-8-12(21-2)9-14-15(13)19(10)17(20)16(22-14)11-6-4-3-5-7-11/h3-9,16H,1-2H3
InChIKey
SKXULNFRTZXVLR-UHFFFAOYSA-N
Compound name
6-methoxy-2-methyl-10-phenyl-9-thia-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-11-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

310.0776 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 311.08488 170.3
[M+Na]+ 333.06682 182.3
[M-H]- 309.07032 176.8
[M+NH4]+ 328.11142 187.8
[M+K]+ 349.04076 176.7
[M+H-H2O]+ 293.07486 162.7
[M+HCOO]- 355.07580 185.8
[M+CH3COO]- 369.09145 182.6
[M+Na-2H]- 331.05227 173.3
[M]+ 310.07705 176.9
[M]- 310.07815 176.9
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.