CID 3043381

2,4-pyrimidinediamine, n(sup 4)-(2-(dimethylamino)ethyl)-n(sup 2),n(sup 2)-dimethyl-5-(methylthio)-6-(3-pyridinylmethoxy)-, dihydrobromide

Structural Information

Molecular Formula
C17H26N6OS
SMILES
CN(C)CCNC1=C(C(=NC(=N1)N(C)C)OCC2=CN=CC=C2)SC
InChI
InChI=1S/C17H26N6OS/c1-22(2)10-9-19-15-14(25-5)16(21-17(20-15)23(3)4)24-12-13-7-6-8-18-11-13/h6-8,11H,9-10,12H2,1-5H3,(H,19,20,21)
InChIKey
SBGQJXNQTHGBFQ-UHFFFAOYSA-N
Compound name
4-N-[2-(dimethylamino)ethyl]-2-N,2-N-dimethyl-5-methylsulfanyl-6-(pyridin-3-ylmethoxy)pyrimidine-2,4-diamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

362.18887 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 363.19615 186.4
[M+Na]+ 385.17809 192.3
[M-H]- 361.18159 191.7
[M+NH4]+ 380.22269 196.1
[M+K]+ 401.15203 188.8
[M+H-H2O]+ 345.18613 175.1
[M+HCOO]- 407.18707 204.7
[M+CH3COO]- 421.20272 229.6
[M+Na-2H]- 383.16354 188.8
[M]+ 362.18832 192.9
[M]- 362.18942 192.9
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.