CID 39682

4-methylamino-3-nitrocoumarin

Structural Information

Molecular Formula
C10H8N2O4
SMILES
CNC1=C(C(=O)OC2=CC=CC=C21)[N+](=O)[O-]
InChI
InChI=1S/C10H8N2O4/c1-11-8-6-4-2-3-5-7(6)16-10(13)9(8)12(14)15/h2-5,11H,1H3
InChIKey
YEMWREDUHDSXOD-UHFFFAOYSA-N
Compound name
4-(methylamino)-3-nitrochromen-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

220.0484 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 221.055676 140.7
[M+Na]+ 243.037618 149.6
[M-H]- 219.041124 146.8
[M+NH4]+ 238.082223 158.0
[M+K]+ 259.011558 144.3
[M+H-H2O]+ 203.045660 138.7
[M+HCOO]- 265.046601 166.5
[M+CH3COO]- 279.062251 184.8
[M+Na-2H]- 241.023066 152.0
[M]+ 220.04785142 141.8
[M]- 220.04894858 141.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe