CID 3043356

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

Structural Information

Molecular Formula
C18H25Cl2N5S
SMILES
CCN(CC)CCNC1=C(C(=NC(=N1)N(C)C2=CC=C(C=C2)Cl)Cl)SC
InChI
InChI=1S/C18H25Cl2N5S/c1-5-25(6-2)12-11-21-17-15(26-4)16(20)22-18(23-17)24(3)14-9-7-13(19)8-10-14/h7-10H,5-6,11-12H2,1-4H3,(H,21,22,23)
InChIKey
VLRGWHGPEWDNHZ-UHFFFAOYSA-N
Compound name
6-chloro-2-N-(4-chlorophenyl)-4-N-[2-(diethylamino)ethyl]-2-N-methyl-5-methylsulfanylpyrimidine-2,4-diamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

413.12076 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 414.12804 195.5
[M+Na]+ 436.10998 202.6
[M-H]- 412.11348 201.3
[M+NH4]+ 431.15458 206.2
[M+K]+ 452.08392 196.4
[M+H-H2O]+ 396.11802 186.4
[M+HCOO]- 458.11896 204.8
[M+CH3COO]- 472.13461 236.0
[M+Na-2H]- 434.09543 195.0
[M]+ 413.12021 204.1
[M]- 413.12131 204.1
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