CID 45077086

325141-29-5

Structural Information

Molecular Formula
C11H9NOS
SMILES
CC#CCOC1=NC2=CC=CC=C2S1
InChI
InChI=1S/C11H9NOS/c1-2-3-8-13-11-12-9-6-4-5-7-10(9)14-11/h4-7H,8H2,1H3
InChIKey
ZHGIXCOHICUTJW-UHFFFAOYSA-N
Compound name
2-but-2-ynoxy-1,3-benzothiazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

203.04048 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 204.04776 147.3
[M+Na]+ 226.02970 160.9
[M-H]- 202.03320 149.9
[M+NH4]+ 221.07430 166.8
[M+K]+ 242.00364 155.0
[M+H-H2O]+ 186.03774 135.3
[M+HCOO]- 248.03868 161.7
[M+CH3COO]- 262.05433 159.6
[M+Na-2H]- 224.01515 150.7
[M]+ 203.03993 147.1
[M]- 203.04103 147.1
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

No patent data available for this compound.