CID 492813

Schembl8570763

Structural Information

Molecular Formula
C14H16ClN3OS
SMILES
CC(C)OC1=CC=CC(=C1)CSC2=NC(=CC(=N2)Cl)N
InChI
InChI=1S/C14H16ClN3OS/c1-9(2)19-11-5-3-4-10(6-11)8-20-14-17-12(15)7-13(16)18-14/h3-7,9H,8H2,1-2H3,(H2,16,17,18)
InChIKey
IZFGJVDJKRJUGL-UHFFFAOYSA-N
Compound name
6-chloro-2-[(3-propan-2-yloxyphenyl)methylsulfanyl]pyrimidin-4-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

15
Patents

309.07025 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 310.07753 167.2
[M+Na]+ 332.05947 176.2
[M-H]- 308.06297 171.1
[M+NH4]+ 327.10407 180.5
[M+K]+ 348.03341 170.0
[M+H-H2O]+ 292.06751 159.2
[M+HCOO]- 354.06845 178.8
[M+CH3COO]- 368.08410 205.2
[M+Na-2H]- 330.04492 168.3
[M]+ 309.06970 171.7
[M]- 309.07080 171.7
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