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

24
Patents

182.99901 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 184.00629 135.8
[M+Na]+ 205.98823 145.3
[M-H]- 181.99173 141.8
[M+NH4]+ 201.03283 158.5
[M+K]+ 221.96217 144.1
[M+H-H2O]+ 165.99627 130.2
[M+HCOO]- 227.99721 159.1
[M+CH3COO]- 242.01286 180.7
[M+Na-2H]- 203.97368 138.5
[M]+ 182.99846 140.9
[M]- 182.99956 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