CID 479084

Schembl11588224

Structural Information

Molecular Formula
C14H18N4O2S2
SMILES
COC1=C(C=C(C=C1S(=O)C)CC2=CN=C(N=C2N)N)SC
InChI
InChI=1S/C14H18N4O2S2/c1-20-12-10(21-2)5-8(6-11(12)22(3)19)4-9-7-17-14(16)18-13(9)15/h5-7H,4H2,1-3H3,(H4,15,16,17,18)
InChIKey
CEIFDQOLPWBDFN-UHFFFAOYSA-N
Compound name
5-[(4-methoxy-3-methylsulfanyl-5-methylsulfinylphenyl)methyl]pyrimidine-2,4-diamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

338.08713 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 339.09441 173.4
[M+Na]+ 361.07635 182.3
[M-H]- 337.07985 176.7
[M+NH4]+ 356.12095 184.5
[M+K]+ 377.05029 175.1
[M+H-H2O]+ 321.08439 165.0
[M+HCOO]- 383.08533 184.3
[M+CH3COO]- 397.10098 214.3
[M+Na-2H]- 359.06180 171.9
[M]+ 338.08658 176.2
[M]- 338.08768 176.2
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