CID 3077906

Brn 4845726

Structural Information

Molecular Formula
C18H18N2O2S
SMILES
COC1=C(C=C(C=C1)C2C3=CC=CN3C4=C(CN2)SC=C4)OC
InChI
InChI=1S/C18H18N2O2S/c1-21-15-6-5-12(10-16(15)22-2)18-14-4-3-8-20(14)13-7-9-23-17(13)11-19-18/h3-10,18-19H,11H2,1-2H3
InChIKey
QSRNNQXCPZJKPM-UHFFFAOYSA-N
Compound name
9-(3,4-dimethoxyphenyl)-5-thia-1,8-diazatricyclo[8.3.0.02,6]trideca-2(6),3,10,12-tetraene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

326.1089 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 327.11618 175.5
[M+Na]+ 349.09812 187.2
[M+NH4]+ 344.14272 183.6
[M+K]+ 365.07206 182.5
[M-H]- 325.10162 178.7
[M+Na-2H]- 347.08357 180.6
[M]+ 326.10835 178.7
[M]- 326.10945 178.7
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.