CID 2776375

2-isocyanatothiophene

Structural Information

Molecular Formula
C5H3NOS
SMILES
C1=CSC(=C1)N=C=O
InChI
InChI=1S/C5H3NOS/c7-4-6-5-2-1-3-8-5/h1-3H
InChIKey
QVLWPBIUVXZGRK-UHFFFAOYSA-N
Compound name
2-isocyanatothiophene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

821
Patents

124.99354 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 126.00082 120.8
[M+Na]+ 147.98276 130.5
[M-H]- 123.98626 126.6
[M+NH4]+ 143.02736 145.8
[M+K]+ 163.95670 129.1
[M+H-H2O]+ 107.99080 115.5
[M+HCOO]- 169.99174 145.2
[M+CH3COO]- 184.00739 170.3
[M+Na-2H]- 145.96821 126.0
[M]+ 124.99299 123.3
[M]- 124.99409 123.3
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