CID 57957831

3-thiophenecarboxylic acid, 4-(isocyanatosulfonyl)-5-methyl-, methyl ester

Structural Information

Molecular Formula
C8H7NO5S2
SMILES
CC1=C(C(=CS1)C(=O)OC)S(=O)(=O)N=C=O
InChI
InChI=1S/C8H7NO5S2/c1-5-7(16(12,13)9-4-10)6(3-15-5)8(11)14-2/h3H,1-2H3
InChIKey
FFCIPXJXUSHWCI-UHFFFAOYSA-N
Compound name
methyl 4-isocyanatosulfonyl-5-methylthiophene-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

13
Patents

260.97656 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 261.98384 155.0
[M+Na]+ 283.96578 164.7
[M-H]- 259.96928 160.5
[M+NH4]+ 279.01038 174.4
[M+K]+ 299.93972 161.7
[M+H-H2O]+ 243.97382 149.5
[M+HCOO]- 305.97476 171.1
[M+CH3COO]- 319.99041 192.4
[M+Na-2H]- 281.95123 156.0
[M]+ 260.97601 162.2
[M]- 260.97711 162.2
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

patents stripe