CID 57447289

4-isocyanato-1,2-thiazole

Structural Information

Molecular Formula
C4H2N2OS
SMILES
C1=C(C=NS1)N=C=O
InChI
InChI=1S/C4H2N2OS/c7-3-5-4-1-6-8-2-4/h1-2H
InChIKey
XNMRCWNUIBXZDF-UHFFFAOYSA-N
Compound name
4-isocyanato-1,2-thiazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

125.988785 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 126.99606 119.9
[M+Na]+ 148.97800 130.2
[M-H]- 124.98151 124.5
[M+NH4]+ 144.02261 143.6
[M+K]+ 164.95194 129.0
[M+H-H2O]+ 108.98604 113.9
[M+HCOO]- 170.98699 143.4
[M+CH3COO]- 185.00264 169.9
[M+Na-2H]- 146.96345 125.6
[M]+ 125.98824 122.6
[M]- 125.98933 122.6
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