CID 3043359

2,4-pyrimidinediamine, 6-chloro-n(sup 4)-(2-(dimethylamino)ethyl)-n(sup 2),n(sup 2)-dimethyl-5-(methylthio)-

Structural Information

Molecular Formula
C11H20ClN5S
SMILES
CN(C)CCNC1=C(C(=NC(=N1)N(C)C)Cl)SC
InChI
InChI=1S/C11H20ClN5S/c1-16(2)7-6-13-10-8(18-5)9(12)14-11(15-10)17(3)4/h6-7H2,1-5H3,(H,13,14,15)
InChIKey
PNWLIPBDOXGSEU-UHFFFAOYSA-N
Compound name
6-chloro-4-N-[2-(dimethylamino)ethyl]-2-N,2-N-dimethyl-5-methylsulfanylpyrimidine-2,4-diamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

289.1128 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 290.12008 165.7
[M+Na]+ 312.10202 173.3
[M-H]- 288.10552 169.6
[M+NH4]+ 307.14662 181.1
[M+K]+ 328.07596 170.2
[M+H-H2O]+ 272.11006 157.6
[M+HCOO]- 334.11100 180.7
[M+CH3COO]- 348.12665 215.1
[M+Na-2H]- 310.08747 167.0
[M]+ 289.11225 172.5
[M]- 289.11335 172.5
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

patents stripe