CID 3043364

2,4-pyrimidinediamine, n(sup 4)-(2-(bis(1-methylethyl)amino)ethyl)-6-chloro-n(sup 2)-methyl-5-(methylthio)-n(sup 2)-phenyl-, monohydrobromide

Structural Information

Molecular Formula
C20H30ClN5S
SMILES
CC(C)N(CCNC1=C(C(=NC(=N1)N(C)C2=CC=CC=C2)Cl)SC)C(C)C
InChI
InChI=1S/C20H30ClN5S/c1-14(2)26(15(3)4)13-12-22-19-17(27-6)18(21)23-20(24-19)25(5)16-10-8-7-9-11-16/h7-11,14-15H,12-13H2,1-6H3,(H,22,23,24)
InChIKey
TVBATKVZHLJITJ-UHFFFAOYSA-N
Compound name
6-chloro-4-N-[2-[di(propan-2-yl)amino]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

407.19104 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 408.19832 198.0
[M+Na]+ 430.18026 202.5
[M-H]- 406.18376 204.1
[M+NH4]+ 425.22486 208.0
[M+K]+ 446.15420 198.0
[M+H-H2O]+ 390.18830 188.0
[M+HCOO]- 452.18924 209.8
[M+CH3COO]- 466.20489 238.7
[M+Na-2H]- 428.16571 196.2
[M]+ 407.19049 204.9
[M]- 407.19159 204.9
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.