CID 3043358

2,4-pyrimidinediamine, 6-chloro-n(sup 4)-(2-(dimethylamino)ethyl)-n(sup 2)-methyl-5-(methylthio)-n(sup 2)-phenyl-, monohydrobromide

Structural Information

Molecular Formula
C16H22ClN5S
SMILES
CN(C)CCNC1=C(C(=NC(=N1)N(C)C2=CC=CC=C2)Cl)SC
InChI
InChI=1S/C16H22ClN5S/c1-21(2)11-10-18-15-13(23-4)14(17)19-16(20-15)22(3)12-8-6-5-7-9-12/h5-9H,10-11H2,1-4H3,(H,18,19,20)
InChIKey
PCHFKJRGVBADNK-UHFFFAOYSA-N
Compound name
6-chloro-4-N-[2-(dimethylamino)ethyl]-2-N-methyl-5-methylsulfanyl-2-N-phenylpyrimidine-2,4-diamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

351.12845 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 352.13573 181.3
[M+Na]+ 374.11767 188.3
[M-H]- 350.12117 187.9
[M+NH4]+ 369.16227 193.7
[M+K]+ 390.09161 183.4
[M+H-H2O]+ 334.12571 171.6
[M+HCOO]- 396.12665 196.4
[M+CH3COO]- 410.14230 225.4
[M+Na-2H]- 372.10312 183.2
[M]+ 351.12790 187.8
[M]- 351.12900 187.8
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.