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]+ 124.021546 132.3
[M+Na]+ 146.003488 143.3
[M-H]- 122.006994 135.4
[M+NH4]+ 141.048093 153.8
[M+K]+ 161.977428 135.8
[M+H-H2O]+ 106.011530 125.3
[M+HCOO]- 168.012471 148.9
[M+CH3COO]- 182.028121 173.1
[M+Na-2H]- 143.988936 136.4
[M]+ 123.01372142 125.4
[M]- 123.01481858 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

literature stripe

Patent stripe

patents stripe