CID 105456939

1783678-42-1

Structural Information

Molecular Formula
C6H5ClN2O2S
SMILES
C1C2=CN=C(N=C2CS1(=O)=O)Cl
InChI
InChI=1S/C6H5ClN2O2S/c7-6-8-1-4-2-12(10,11)3-5(4)9-6/h1H,2-3H2
InChIKey
SPHRHSDASJTVEH-UHFFFAOYSA-N
Compound name
2-chloro-5,7-dihydrothieno[3,4-d]pyrimidine 6,6-dioxide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

203.97603 Da
Monoisotopic Mass

-0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 204.98331 134.1
[M+Na]+ 226.96525 147.4
[M-H]- 202.96875 137.3
[M+NH4]+ 222.00985 157.2
[M+K]+ 242.93919 143.5
[M+H-H2O]+ 186.97329 129.7
[M+HCOO]- 248.97423 147.4
[M+CH3COO]- 262.98988 148.7
[M+Na-2H]- 224.95070 139.7
[M]+ 203.97548 138.9
[M]- 203.97658 138.9
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.