CID 453590

136722-82-2

Structural Information

Molecular Formula
C22H25N3S
SMILES
CC1CN2C3=C(CN1CC=C(C)C)C=CC=C3N=C2SC4=CC=CC=C4
InChI
InChI=1S/C22H25N3S/c1-16(2)12-13-24-15-18-8-7-11-20-21(18)25(14-17(24)3)22(23-20)26-19-9-5-4-6-10-19/h4-12,17H,13-15H2,1-3H3
InChIKey
ZBJVYFQKNIPWPO-UHFFFAOYSA-N
Compound name
11-methyl-10-(3-methylbut-2-enyl)-2-phenylsulfanyl-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

363.1769 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 364.18418 191.6
[M+Na]+ 386.16612 199.7
[M-H]- 362.16962 196.9
[M+NH4]+ 381.21072 204.7
[M+K]+ 402.14006 196.1
[M+H-H2O]+ 346.17416 183.0
[M+HCOO]- 408.17510 202.6
[M+CH3COO]- 422.19075 200.5
[M+Na-2H]- 384.15157 190.6
[M]+ 363.17635 193.1
[M]- 363.17745 193.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.