CID 52113

Allylammonium 4-dicyanovinyl-2-iodo-6-methoxyphenoxide

Structural Information

Molecular Formula
C11H7IN2O2
SMILES
COC1=C(C(=CC(=C1)C=C(C#N)C#N)I)O
InChI
InChI=1S/C11H7IN2O2/c1-16-10-4-7(2-8(5-13)6-14)3-9(12)11(10)15/h2-4,15H,1H3
InChIKey
BZIXGOBJBFWPTF-UHFFFAOYSA-N
Compound name
2-[(4-hydroxy-3-iodo-5-methoxyphenyl)methylidene]propanedinitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

11
Patents

325.95523 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 326.96251 166.8
[M+Na]+ 348.94445 172.1
[M-H]- 324.94795 165.3
[M+NH4]+ 343.98905 175.6
[M+K]+ 364.91839 172.4
[M+H-H2O]+ 308.95249 150.4
[M+HCOO]- 370.95343 175.2
[M+CH3COO]- 384.96908 222.6
[M+Na-2H]- 346.92990 159.3
[M]+ 325.95468 158.1
[M]- 325.95578 158.1
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