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

29
Patents

242.10553 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 243.11281 170.1
[M+Na]+ 265.09475 180.2
[M-H]- 241.09825 172.7
[M+NH4]+ 260.13935 181.5
[M+K]+ 281.06869 176.5
[M+H-H2O]+ 225.10279 156.1
[M+HCOO]- 287.10373 179.9
[M+CH3COO]- 301.11938 220.2
[M+Na-2H]- 263.08020 169.9
[M]+ 242.10498 162.4
[M]- 242.10608 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