CID 515953

Chembl64584

Structural Information

Molecular Formula
C10H6N2O2
SMILES
CN1C2=C(C=C(C=C2)C#N)C(=O)C1=O
InChI
InChI=1S/C10H6N2O2/c1-12-8-3-2-6(5-11)4-7(8)9(13)10(12)14/h2-4H,1H3
InChIKey
RZUCBLRAZSRUFM-UHFFFAOYSA-N
Compound name
1-methyl-2,3-dioxoindole-5-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

14
Patents

186.04292 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 187.05020 137.7
[M+Na]+ 209.03214 151.0
[M-H]- 185.03564 141.1
[M+NH4]+ 204.07674 157.3
[M+K]+ 225.00608 146.1
[M+H-H2O]+ 169.04018 125.4
[M+HCOO]- 231.04112 157.0
[M+CH3COO]- 245.05677 194.9
[M+Na-2H]- 207.01759 141.9
[M]+ 186.04237 134.2
[M]- 186.04347 134.2
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