CID 5104227

2-(isocyanomethyl)thiophene

Structural Information

Molecular Formula
C6H5NS
SMILES
[C-]#[N+]CC1=CC=CS1
InChI
InChI=1S/C6H5NS/c1-7-5-6-3-2-4-8-6/h2-4H,5H2
InChIKey
BIGWFEMYDVEWQP-UHFFFAOYSA-N
Compound name
2-(isocyanomethyl)thiophene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

14
Patents

123.01427 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 124.02155 132.3
[M+Na]+ 146.00349 143.3
[M-H]- 122.00699 135.4
[M+NH4]+ 141.04809 153.8
[M+K]+ 161.97743 135.8
[M+H-H2O]+ 106.01153 125.3
[M+HCOO]- 168.01247 148.9
[M+CH3COO]- 182.02812 173.1
[M+Na-2H]- 143.98894 136.4
[M]+ 123.01372 125.4
[M]- 123.01482 125.4
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.