CID 44630382

6,7-methylenedioxy-4-isocyanatomethylcoumarin [for hplc labeling]

Structural Information

Molecular Formula
C12H7NO5
SMILES
C1OC2=C(O1)C=C3C(=C2)C(=CC(=O)O3)CN=C=O
InChI
InChI=1S/C12H7NO5/c14-5-13-4-7-1-12(15)18-9-3-11-10(2-8(7)9)16-6-17-11/h1-3H,4,6H2
InChIKey
WIZBKPDCGYLOMY-UHFFFAOYSA-N
Compound name
8-(isocyanatomethyl)-[1,3]dioxolo[4,5-g]chromen-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

39
Patents

245.03242 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 246.03970 146.5
[M+Na]+ 268.02164 157.6
[M-H]- 244.02514 156.1
[M+NH4]+ 263.06624 164.4
[M+K]+ 283.99558 158.4
[M+H-H2O]+ 228.02968 141.0
[M+HCOO]- 290.03062 170.3
[M+CH3COO]- 304.04627 195.1
[M+Na-2H]- 266.00709 156.9
[M]+ 245.03187 153.6
[M]- 245.03297 153.6
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