CID 21753713

2-(2-isocyanatopropyl)thiophene

Structural Information

Molecular Formula
C8H9NOS
SMILES
CC(CC1=CC=CS1)N=C=O
InChI
InChI=1S/C8H9NOS/c1-7(9-6-10)5-8-3-2-4-11-8/h2-4,7H,5H2,1H3
InChIKey
JSCBCQPUPGCGAH-UHFFFAOYSA-N
Compound name
2-(2-isocyanatopropyl)thiophene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

15
Patents

167.04048 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 168.047756 135.3
[M+Na]+ 190.029698 143.4
[M-H]- 166.033204 140.7
[M+NH4]+ 185.074303 158.5
[M+K]+ 206.003638 141.7
[M+H-H2O]+ 150.037740 129.4
[M+HCOO]- 212.038681 157.6
[M+CH3COO]- 226.054331 180.1
[M+Na-2H]- 188.015146 137.8
[M]+ 167.03993142 138.3
[M]- 167.04102858 138.3
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