CID 100613762

Methyl 3-[(5-nitro-1,3-thiazol-2-yl)sulfonyl]propanoate

Structural Information

Molecular Formula
C7H8N2O6S2
SMILES
COC(=O)CCS(=O)(=O)C1=NC=C(S1)[N+](=O)[O-]
InChI
InChI=1S/C7H8N2O6S2/c1-15-6(10)2-3-17(13,14)7-8-4-5(16-7)9(11)12/h4H,2-3H2,1H3
InChIKey
XZHQKUNRSQPFEY-UHFFFAOYSA-N
Compound name
methyl 3-[(5-nitro-1,3-thiazol-2-yl)sulfonyl]propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

279.9824 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 280.98968 158.1
[M+Na]+ 302.97162 165.2
[M-H]- 278.97512 160.6
[M+NH4]+ 298.01622 173.6
[M+K]+ 318.94556 158.5
[M+H-H2O]+ 262.97966 156.4
[M+HCOO]- 324.98060 171.4
[M+CH3COO]- 338.99625 184.6
[M+Na-2H]- 300.95707 161.8
[M]+ 279.98185 161.2
[M]- 279.98295 161.2
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.