CID 2808368

677276-99-2

Structural Information

Molecular Formula
C9H11NO3S2
SMILES
CC1=CSC(=C1NC(=S)OC)C(=O)OC
InChI
InChI=1S/C9H11NO3S2/c1-5-4-15-7(8(11)12-2)6(5)10-9(14)13-3/h4H,1-3H3,(H,10,14)
InChIKey
VLXSYWHIVQOISU-UHFFFAOYSA-N
Compound name
methyl 3-(methoxycarbothioylamino)-4-methylthiophene-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

245.01804 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 246.02532 152.8
[M+Na]+ 268.00726 160.9
[M-H]- 244.01076 156.8
[M+NH4]+ 263.05186 172.6
[M+K]+ 283.98120 157.9
[M+H-H2O]+ 228.01530 147.2
[M+HCOO]- 290.01624 166.6
[M+CH3COO]- 304.03189 191.1
[M+Na-2H]- 265.99271 150.6
[M]+ 245.01749 157.9
[M]- 245.01859 157.9
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

No patent data available for this compound.