CID 2044

65678-07-1

Structural Information

Molecular Formula
C14H13BrN2O
SMILES
CC(C)(C)C1=C(C(=CC(=C1)C=C(C#N)C#N)Br)O
InChI
InChI=1S/C14H13BrN2O/c1-14(2,3)11-5-9(4-10(7-16)8-17)6-12(15)13(11)18/h4-6,18H,1-3H3
InChIKey
ABBADGFSRBWENF-UHFFFAOYSA-N
Compound name
2-[(3-bromo-5-tert-butyl-4-hydroxyphenyl)methylidene]propanedinitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

103
References

346
Patents

304.02112 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 305.02840 169.7
[M+Na]+ 327.01034 181.8
[M-H]- 303.01384 172.5
[M+NH4]+ 322.05494 181.9
[M+K]+ 342.98428 171.2
[M+H-H2O]+ 287.01838 159.1
[M+HCOO]- 349.01932 181.5
[M+CH3COO]- 363.03497 225.7
[M+Na-2H]- 324.99579 170.3
[M]+ 304.02057 173.7
[M]- 304.02167 173.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe