CID 63109888

2-(1-isocyanatoethyl)-5-methylthiophene

Structural Information

Molecular Formula
C8H9NOS
SMILES
CC1=CC=C(S1)C(C)N=C=O
InChI
InChI=1S/C8H9NOS/c1-6-3-4-8(11-6)7(2)9-5-10/h3-4,7H,1-2H3
InChIKey
YAGZNNPMCUPFPR-UHFFFAOYSA-N
Compound name
2-(1-isocyanatoethyl)-5-methylthiophene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

167.04048 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 168.047756 134.5
[M+Na]+ 190.029698 143.4
[M-H]- 166.033204 140.3
[M+NH4]+ 185.074303 158.0
[M+K]+ 206.003638 141.7
[M+H-H2O]+ 150.037740 128.9
[M+HCOO]- 212.038681 156.8
[M+CH3COO]- 226.054331 181.2
[M+Na-2H]- 188.015146 136.4
[M]+ 167.03993142 137.9
[M]- 167.04102858 137.9
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

No patent data available for this compound.