CID 59764378

2,5-dichloro-n-[2-[(1-methylethyl)sulfonyl]phenyl]-4-pyrimidinamine

Structural Information

Molecular Formula
C13H13Cl2N3O2S
SMILES
CC(C)S(=O)(=O)C1=CC=CC=C1NC2=NC(=NC=C2Cl)Cl
InChI
InChI=1S/C13H13Cl2N3O2S/c1-8(2)21(19,20)11-6-4-3-5-10(11)17-12-9(14)7-16-13(15)18-12/h3-8H,1-2H3,(H,16,17,18)
InChIKey
WWVLDJAVSQZSKO-UHFFFAOYSA-N
Compound name
2,5-dichloro-N-(2-propan-2-ylsulfonylphenyl)pyrimidin-4-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

385
Patents

345.01056 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 346.01784 171.2
[M+Na]+ 367.99978 181.3
[M-H]- 344.00328 175.6
[M+NH4]+ 363.04438 183.6
[M+K]+ 383.97372 174.7
[M+H-H2O]+ 328.00782 164.3
[M+HCOO]- 390.00876 177.6
[M+CH3COO]- 404.02441 208.2
[M+Na-2H]- 365.98523 173.9
[M]+ 345.01001 176.8
[M]- 345.01111 176.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

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