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]+ 327.116176 178.3
[M+Na]+ 349.098118 188.0
[M-H]- 325.101624 185.8
[M+NH4]+ 344.142723 195.0
[M+K]+ 365.072058 186.0
[M+H-H2O]+ 309.106160 172.3
[M+HCOO]- 371.107101 193.8
[M+CH3COO]- 385.122751 189.4
[M+Na-2H]- 347.083566 177.9
[M]+ 326.10835142 181.0
[M]- 326.10944858 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.