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

2
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

patents stripe