CID 4616898

67229-93-0

Structural Information

Molecular Formula
C15H10N2OS
SMILES
CC1=CC2=C(C=C1)N=C(S2)C3=CC=C(C=C3)N=C=O
InChI
InChI=1S/C15H10N2OS/c1-10-2-7-13-14(8-10)19-15(17-13)11-3-5-12(6-4-11)16-9-18/h2-8H,1H3
InChIKey
DKMGYFQSCKPSEQ-UHFFFAOYSA-N
Compound name
2-(4-isocyanatophenyl)-6-methyl-1,3-benzothiazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

71
Patents

266.0514 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 267.05868 157.8
[M+Na]+ 289.04062 170.2
[M-H]- 265.04412 167.1
[M+NH4]+ 284.08522 177.5
[M+K]+ 305.01456 164.5
[M+H-H2O]+ 249.04866 150.5
[M+HCOO]- 311.04960 180.9
[M+CH3COO]- 325.06525 172.1
[M+Na-2H]- 287.02607 162.7
[M]+ 266.05085 163.6
[M]- 266.05195 163.6
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

No patent data available for this compound.