CID 5270999

1,2-propanediamine, n1-[[4-[2-(4-chlorophenyl)-4-thiazolyl]phenyl]methyl]-2-methyl-

Structural Information

Molecular Formula
C20H22ClN3S
SMILES
CC(C)(CNCC1=CC=C(C=C1)C2=CSC(=N2)C3=CC=C(C=C3)Cl)N
InChI
InChI=1S/C20H22ClN3S/c1-20(2,22)13-23-11-14-3-5-15(6-4-14)18-12-25-19(24-18)16-7-9-17(21)10-8-16/h3-10,12,23H,11,13,22H2,1-2H3
InChIKey
DLWOHVSRPVGEDF-UHFFFAOYSA-N
Compound name
1-N-[[4-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]phenyl]methyl]-2-methylpropane-1,2-diamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

371.12228 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 372.12956 189.1
[M+Na]+ 394.11150 197.1
[M-H]- 370.11500 197.4
[M+NH4]+ 389.15610 202.7
[M+K]+ 410.08544 188.8
[M+H-H2O]+ 354.11954 181.0
[M+HCOO]- 416.12048 202.6
[M+CH3COO]- 430.13613 199.1
[M+Na-2H]- 392.09695 189.5
[M]+ 371.12173 191.9
[M]- 371.12283 191.9
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.