CID 3086771

N,n',n''-tris(5-methyl-delta(sup 2)-thiazolin-2-yl)diethylenetriamine trihydrochloride 3h2o

Structural Information

Molecular Formula
C16H28N6S3
SMILES
CC1CN=C(S1)NCCN(CCNC2=NCC(S2)C)C3=NCC(S3)C
InChI
InChI=1S/C16H28N6S3/c1-11-8-19-14(23-11)17-4-6-22(16-21-10-13(3)25-16)7-5-18-15-20-9-12(2)24-15/h11-13H,4-10H2,1-3H3,(H,17,19)(H,18,20)
InChIKey
JCIOZKFHAJMXGW-UHFFFAOYSA-N
Compound name
N,N'-bis(5-methyl-4,5-dihydro-1,3-thiazol-2-yl)-N'-[2-[(5-methyl-4,5-dihydro-1,3-thiazol-2-yl)amino]ethyl]ethane-1,2-diamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

400.15375 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 401.16103 183.6
[M+Na]+ 423.14297 188.7
[M+NH4]+ 418.18757 190.9
[M+K]+ 439.11691 183.4
[M-H]- 399.14647 188.3
[M+Na-2H]- 421.12842 186.8
[M]+ 400.15320 186.5
[M]- 400.15430 186.5
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.