CID 135459461

3,4-methylenedioxycarbanilic acid, ester with isatin-3-oxime

Structural Information

Molecular Formula
C16H11N3O5
SMILES
C1OC2=C(O1)C=C(C=C2)NC(=O)O/N=C\3/C4=CC=CC=C4NC3=O
InChI
InChI=1S/C16H11N3O5/c20-15-14(10-3-1-2-4-11(10)18-15)19-24-16(21)17-9-5-6-12-13(7-9)23-8-22-12/h1-7H,8H2,(H,17,21)(H,18,19,20)
InChIKey
OBCBVBIAJAKKHT-UHFFFAOYSA-N
Compound name
[(Z)-(2-oxo-1H-indol-3-ylidene)amino] N-(1,3-benzodioxol-5-yl)carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

325.0699 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 326.07718 167.6
[M+Na]+ 348.05912 174.9
[M-H]- 324.06262 176.6
[M+NH4]+ 343.10372 182.2
[M+K]+ 364.03306 173.7
[M+H-H2O]+ 308.06716 160.7
[M+HCOO]- 370.06810 188.8
[M+CH3COO]- 384.08375 179.3
[M+Na-2H]- 346.04457 172.7
[M]+ 325.06935 169.6
[M]- 325.07045 169.6
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

No patent data available for this compound.