CID 5388688

Nsc638137

Structural Information

Molecular Formula
C11H6N2O2
SMILES
C1=CC(=CC=C1/C=C(\C#N)/C(=O)O)C#N
InChI
InChI=1S/C11H6N2O2/c12-6-9-3-1-8(2-4-9)5-10(7-13)11(14)15/h1-5H,(H,14,15)/b10-5+
InChIKey
YYLUJSBONROLKZ-BJMVGYQFSA-N
Compound name
(E)-2-cyano-3-(4-cyanophenyl)prop-2-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

4
Patents

198.04292 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 199.05020 160.0
[M+Na]+ 221.03214 169.4
[M-H]- 197.03564 162.6
[M+NH4]+ 216.07674 172.0
[M+K]+ 237.00608 165.5
[M+H-H2O]+ 181.04018 145.0
[M+HCOO]- 243.04112 171.1
[M+CH3COO]- 257.05677 214.4
[M+Na-2H]- 219.01759 160.4
[M]+ 198.04237 151.1
[M]- 198.04347 151.1
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