CID 135481382

307975-77-5

Structural Information

Molecular Formula
C11H7ClN2OS
SMILES
C1=CC=C2C(=C1)N=C(S2)/C(=C(/CCl)\O)/C#N
InChI
InChI=1S/C11H7ClN2OS/c12-5-9(15)7(6-13)11-14-8-3-1-2-4-10(8)16-11/h1-4,15H,5H2/b9-7-
InChIKey
MUCKQWWUWPHMCR-CLFYSBASSA-N
Compound name
(Z)-2-(1,3-benzothiazol-2-yl)-4-chloro-3-hydroxybut-2-enenitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

249.99677 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 251.00405 148.4
[M+Na]+ 272.98599 160.6
[M+NH4]+ 268.03059 153.7
[M+K]+ 288.95993 151.0
[M-H]- 248.98949 142.4
[M+Na-2H]- 270.97144 151.4
[M]+ 249.99622 148.2
[M]- 249.99732 148.2
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.