CID 3064657

105219-71-4

Structural Information

Molecular Formula
C20H20ClN5O2S
SMILES
CC1=NN=C2N1C3=C(C=C(S3)CCC(=O)NCCO)C(=NC2)C4=CC=CC=C4Cl
InChI
InChI=1S/C20H20ClN5O2S/c1-12-24-25-17-11-23-19(14-4-2-3-5-16(14)21)15-10-13(29-20(15)26(12)17)6-7-18(28)22-8-9-27/h2-5,10,27H,6-9,11H2,1H3,(H,22,28)
InChIKey
XCIBCWSIJVNUEI-UHFFFAOYSA-N
Compound name
3-[7-(2-chlorophenyl)-13-methyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-4-yl]-N-(2-hydroxyethyl)propanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

429.10263 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 430.10991 198.7
[M+Na]+ 452.09185 210.1
[M+NH4]+ 447.13645 204.3
[M+K]+ 468.06579 205.6
[M-H]- 428.09535 200.6
[M+Na-2H]- 450.07730 202.5
[M]+ 429.10208 201.4
[M]- 429.10318 201.4
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.