CID 10241527

Pyrocoll

Structural Information

Molecular Formula
C10H6N2O2
SMILES
C1=CN2C(=C1)C(=O)N3C=CC=C3C2=O
InChI
InChI=1S/C10H6N2O2/c13-9-7-3-1-5-11(7)10(14)8-4-2-6-12(8)9/h1-6H
InChIKey
USCZWOZHDDOBHQ-UHFFFAOYSA-N
Compound name
1,7-diazatricyclo[7.3.0.03,7]dodeca-3,5,9,11-tetraene-2,8-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

16
Patents

186.04292 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 187.050196 133.2
[M+Na]+ 209.032138 148.1
[M-H]- 185.035644 138.4
[M+NH4]+ 204.076743 156.8
[M+K]+ 225.006078 144.2
[M+H-H2O]+ 169.040180 127.3
[M+HCOO]- 231.041121 159.8
[M+CH3COO]- 245.056771 149.4
[M+Na-2H]- 207.017586 141.2
[M]+ 186.04237142 139.3
[M]- 186.04346858 139.3
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