CID 3088642

Sr 44373 a

Structural Information

Molecular Formula
C17H25N3S
SMILES
CCN(CC)CCCNC1=NC(=C(S1)C2=CC=CC=C2)C
InChI
InChI=1S/C17H25N3S/c1-4-20(5-2)13-9-12-18-17-19-14(3)16(21-17)15-10-7-6-8-11-15/h6-8,10-11H,4-5,9,12-13H2,1-3H3,(H,18,19)
InChIKey
YRQIPTWVKQPPJJ-UHFFFAOYSA-N
Compound name
N',N'-diethyl-N-(4-methyl-5-phenyl-1,3-thiazol-2-yl)propane-1,3-diamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

303.1769 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 304.18418 172.9
[M+Na]+ 326.16612 179.0
[M-H]- 302.16962 179.6
[M+NH4]+ 321.21072 189.4
[M+K]+ 342.14006 174.7
[M+H-H2O]+ 286.17416 164.1
[M+HCOO]- 348.17510 193.2
[M+CH3COO]- 362.19075 212.6
[M+Na-2H]- 324.15157 172.9
[M]+ 303.17635 177.4
[M]- 303.17745 177.4
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.