CID 54704722

Cremeomycin(1-)

Structural Information

Molecular Formula
C8H6N2O4
SMILES
COC1=C(C(=C(C=C1)C(=O)O)[O-])[N+]#N
InChI
InChI=1S/C8H6N2O4/c1-14-5-3-2-4(8(12)13)7(11)6(5)10-9/h2-3H,1H3,(H-,11,12,13)
InChIKey
IGWQRYHQYGPQLO-UHFFFAOYSA-N
Compound name
6-carboxy-2-diazonio-3-methoxyphenolate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

0
Patents

194.03276 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 195.04004 141.5
[M+Na]+ 217.02198 151.8
[M-H]- 193.02548 144.3
[M+NH4]+ 212.06658 157.9
[M+K]+ 232.99592 146.4
[M+H-H2O]+ 177.03002 133.7
[M+HCOO]- 239.03096 162.5
[M+CH3COO]- 253.04661 188.4
[M+Na-2H]- 215.00743 147.7
[M]+ 194.03221 136.7
[M]- 194.03331 136.7
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

No patent data available for this compound.