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]+ 177.01172 131.0
[M+Na]+ 198.99366 143.2
[M-H]- 174.99716 137.0
[M+NH4]+ 194.03826 154.2
[M+K]+ 214.96760 139.9
[M+H-H2O]+ 159.00170 125.0
[M+HCOO]- 221.00264 154.9
[M+CH3COO]- 235.01829 146.7
[M+Na-2H]- 196.97911 138.4
[M]+ 176.00389 136.1
[M]- 176.00499 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