CID 135403205

294651-50-6

Structural Information

Molecular Formula
C16H13BrN2OS
SMILES
C1CCC2=C(C1)C(=C(S2)/N=C/C3=C(C=CC(=C3)Br)O)C#N
InChI
InChI=1S/C16H13BrN2OS/c17-11-5-6-14(20)10(7-11)9-19-16-13(8-18)12-3-1-2-4-15(12)21-16/h5-7,9,20H,1-4H2/b19-9+
InChIKey
RFMGJGDIWVAVCP-DJKKODMXSA-N
Compound name
2-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

359.9932 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 361.00048 175.1
[M+Na]+ 382.98242 189.7
[M-H]- 358.98592 183.0
[M+NH4]+ 378.02702 193.2
[M+K]+ 398.95636 174.2
[M+H-H2O]+ 342.99046 168.3
[M+HCOO]- 404.99140 189.9
[M+CH3COO]- 419.00705 186.9
[M+Na-2H]- 380.96787 176.9
[M]+ 359.99265 187.5
[M]- 359.99375 187.5
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.