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 160.9
[M+Na]+ 272.98599 173.6
[M-H]- 248.98949 163.2
[M+NH4]+ 268.03059 178.6
[M+K]+ 288.95993 166.5
[M+H-H2O]+ 232.99403 149.2
[M+HCOO]- 294.99497 169.9
[M+CH3COO]- 309.01062 171.6
[M+Na-2H]- 270.97144 162.0
[M]+ 249.99622 159.7
[M]- 249.99732 159.7
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.