CID 9115293

877964-65-3

Structural Information

Molecular Formula
C11H12ClN3O2S
SMILES
CCOC(=O)C1=C(C2=C(N=C(N=C2S1)CCl)N)C
InChI
InChI=1S/C11H12ClN3O2S/c1-3-17-11(16)8-5(2)7-9(13)14-6(4-12)15-10(7)18-8/h3-4H2,1-2H3,(H2,13,14,15)
InChIKey
LMBQENNTVROIAI-UHFFFAOYSA-N
Compound name
ethyl 4-amino-2-(chloromethyl)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

285.03387 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 286.041146 160.2
[M+Na]+ 308.023088 172.7
[M-H]- 284.026594 163.2
[M+NH4]+ 303.067693 178.2
[M+K]+ 323.997028 167.4
[M+H-H2O]+ 268.031130 154.5
[M+HCOO]- 330.032071 173.8
[M+CH3COO]- 344.047721 199.6
[M+Na-2H]- 306.008536 161.1
[M]+ 285.03332142 168.4
[M]- 285.03441858 168.4
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.