CID 201955

Brn 0630651

Structural Information

Molecular Formula
C19H28ClN7
SMILES
CCCCNC1=NC(=NC(=N1)N)CCN2CCN(CC2)C3=CC=C(C=C3)Cl
InChI
InChI=1S/C19H28ClN7/c1-2-3-9-22-19-24-17(23-18(21)25-19)8-10-26-11-13-27(14-12-26)16-6-4-15(20)5-7-16/h4-7H,2-3,8-14H2,1H3,(H3,21,22,23,24,25)
InChIKey
IBMXUYTUEWLKFR-UHFFFAOYSA-N
Compound name
2-N-butyl-6-[2-[4-(4-chlorophenyl)piperazin-1-yl]ethyl]-1,3,5-triazine-2,4-diamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

389.20947 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 390.21675 197.2
[M+Na]+ 412.19869 202.4
[M-H]- 388.20219 198.3
[M+NH4]+ 407.24329 201.4
[M+K]+ 428.17263 193.9
[M+H-H2O]+ 372.20673 183.7
[M+HCOO]- 434.20767 206.5
[M+CH3COO]- 448.22332 203.0
[M+Na-2H]- 410.18414 199.0
[M]+ 389.20892 194.7
[M]- 389.21002 194.7
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.