CID 72193629

Schembl15547698

Structural Information

Molecular Formula
C14H14N2O2
SMILES
CC(C)(C)/C=C/C1=C(C(=C(C=C1C#N)O)O)C#N
InChI
InChI=1S/C14H14N2O2/c1-14(2,3)5-4-10-9(7-15)6-12(17)13(18)11(10)8-16/h4-6,17-18H,1-3H3/b5-4+
InChIKey
LFMXNUUAZFKXEP-SNAWJCMRSA-N
Compound name
2-[(E)-3,3-dimethylbut-1-enyl]-4,5-dihydroxybenzene-1,3-dicarbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

20
Patents

242.10553 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 243.112806 170.1
[M+Na]+ 265.094748 180.2
[M-H]- 241.098254 172.7
[M+NH4]+ 260.139353 181.5
[M+K]+ 281.068688 176.5
[M+H-H2O]+ 225.102790 156.1
[M+HCOO]- 287.103731 179.9
[M+CH3COO]- 301.119381 220.2
[M+Na-2H]- 263.080196 169.9
[M]+ 242.10498142 162.4
[M]- 242.10607858 162.4
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

patents stripe