CID 3071472

137052-82-5

Structural Information

Molecular Formula
C22H24N2O2S
SMILES
COC1=C(C=C(C=C1)C2C3=CC=CN3C4=C(CN2)C5=C(S4)CCCC5)OC
InChI
InChI=1S/C22H24N2O2S/c1-25-18-10-9-14(12-19(18)26-2)21-17-7-5-11-24(17)22-16(13-23-21)15-6-3-4-8-20(15)27-22/h5,7,9-12,21,23H,3-4,6,8,13H2,1-2H3
InChIKey
JJDAAOZSLAYMKI-UHFFFAOYSA-N
Compound name
7-(3,4-dimethoxyphenyl)-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

380.15585 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 381.16313 193.6
[M+Na]+ 403.14507 201.9
[M-H]- 379.14857 201.1
[M+NH4]+ 398.18967 209.0
[M+K]+ 419.11901 198.6
[M+H-H2O]+ 363.15311 187.6
[M+HCOO]- 425.15405 204.9
[M+CH3COO]- 439.16970 202.8
[M+Na-2H]- 401.13052 191.6
[M]+ 380.15530 194.3
[M]- 380.15640 194.3
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.