CID 83914756

5-isocyanato-1,3-benzothiazole

Structural Information

Molecular Formula
C8H4N2OS
SMILES
C1=CC2=C(C=C1N=C=O)N=CS2
InChI
InChI=1S/C8H4N2OS/c11-4-9-6-1-2-8-7(3-6)10-5-12-8/h1-3,5H
InChIKey
UQHFZHMZEOZMRI-UHFFFAOYSA-N
Compound name
5-isocyanato-1,3-benzothiazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

176.00444 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 177.011716 131.0
[M+Na]+ 198.993658 143.2
[M-H]- 174.997164 137.0
[M+NH4]+ 194.038263 154.2
[M+K]+ 214.967598 139.9
[M+H-H2O]+ 159.001700 125.0
[M+HCOO]- 221.002641 154.9
[M+CH3COO]- 235.018291 146.7
[M+Na-2H]- 196.979106 138.4
[M]+ 176.00389142 136.1
[M]- 176.00498858 136.1
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