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 178.3
[M+Na]+ 349.09812 188.0
[M-H]- 325.10162 185.8
[M+NH4]+ 344.14272 195.0
[M+K]+ 365.07206 186.0
[M+H-H2O]+ 309.10616 172.3
[M+HCOO]- 371.10710 193.8
[M+CH3COO]- 385.12275 189.4
[M+Na-2H]- 347.08357 177.9
[M]+ 326.10835 181.0
[M]- 326.10945 181.0
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.