CID 201954

Brn 0632530

Structural Information

Molecular Formula
C21H30ClN7
SMILES
C1CCC(CC1)NC2=NC(=NC(=N2)N)CCN3CCN(CC3)C4=CC=C(C=C4)Cl
InChI
InChI=1S/C21H30ClN7/c22-16-6-8-18(9-7-16)29-14-12-28(13-15-29)11-10-19-25-20(23)27-21(26-19)24-17-4-2-1-3-5-17/h6-9,17H,1-5,10-15H2,(H3,23,24,25,26,27)
InChIKey
YTCNPLZYNSVVTO-UHFFFAOYSA-N
Compound name
6-[2-[4-(4-chlorophenyl)piperazin-1-yl]ethyl]-2-N-cyclohexyl-1,3,5-triazine-2,4-diamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

415.22513 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 416.23241 202.7
[M+Na]+ 438.21435 205.3
[M-H]- 414.21785 205.7
[M+NH4]+ 433.25895 204.9
[M+K]+ 454.18829 196.4
[M+H-H2O]+ 398.22239 187.7
[M+HCOO]- 460.22333 208.3
[M+CH3COO]- 474.23898 206.9
[M+Na-2H]- 436.19980 202.9
[M]+ 415.22458 194.3
[M]- 415.22568 194.3
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.