CID 15813638

3-(isocyanatomethyl)thiophene

Structural Information

Molecular Formula
C6H5NOS
SMILES
C1=CSC=C1CN=C=O
InChI
InChI=1S/C6H5NOS/c8-5-7-3-6-1-2-9-4-6/h1-2,4H,3H2
InChIKey
JOOMUQIUCLRJPG-UHFFFAOYSA-N
Compound name
3-(isocyanatomethyl)thiophene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

30
Patents

139.00919 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 140.01647 125.3
[M+Na]+ 161.99841 134.6
[M-H]- 138.00191 131.0
[M+NH4]+ 157.04301 149.8
[M+K]+ 177.97235 133.0
[M+H-H2O]+ 122.00645 119.8
[M+HCOO]- 184.00739 149.4
[M+CH3COO]- 198.02304 173.3
[M+Na-2H]- 159.98386 130.0
[M]+ 139.00864 128.2
[M]- 139.00974 128.2
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