CID 246324

Nsc59246

Structural Information

Molecular Formula
C17H17Cl2N3O2S
SMILES
CCOC(=O)C1=CN=C(N=C1N2CC2C)SCC3=CC(=C(C=C3)Cl)Cl
InChI
InChI=1S/C17H17Cl2N3O2S/c1-3-24-16(23)12-7-20-17(21-15(12)22-8-10(22)2)25-9-11-4-5-13(18)14(19)6-11/h4-7,10H,3,8-9H2,1-2H3
InChIKey
GXAQTHYNNMZNRI-UHFFFAOYSA-N
Compound name
ethyl 2-[(3,4-dichlorophenyl)methylsulfanyl]-4-(2-methylaziridin-1-yl)pyrimidine-5-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

397.04184 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 398.04912 183.4
[M+Na]+ 420.03106 194.5
[M-H]- 396.03456 188.9
[M+NH4]+ 415.07566 188.5
[M+K]+ 436.00500 186.6
[M+H-H2O]+ 380.03910 174.6
[M+HCOO]- 442.04004 188.8
[M+CH3COO]- 456.05569 192.3
[M+Na-2H]- 418.01651 181.7
[M]+ 397.04129 193.4
[M]- 397.04239 193.4
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

No patent data available for this compound.