CID 18696616

Methyl 3-isocyanatothiophene-2-carboxylate

Structural Information

Molecular Formula
C7H5NO3S
SMILES
COC(=O)C1=C(C=CS1)N=C=O
InChI
InChI=1S/C7H5NO3S/c1-11-7(10)6-5(8-4-9)2-3-12-6/h2-3H,1H3
InChIKey
SKYDNLJVNFYBGY-UHFFFAOYSA-N
Compound name
methyl 3-isocyanatothiophene-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

31
Patents

182.99901 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 184.006286 135.8
[M+Na]+ 205.988228 145.3
[M-H]- 181.991734 141.8
[M+NH4]+ 201.032833 158.5
[M+K]+ 221.962168 144.1
[M+H-H2O]+ 165.996270 130.2
[M+HCOO]- 227.997211 159.1
[M+CH3COO]- 242.012861 180.7
[M+Na-2H]- 203.973676 138.5
[M]+ 182.99846142 140.9
[M]- 182.99955858 140.9
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

patents stripe