CID 43614633

5-isocyanato-2,3-dihydro-1,4-benzodioxine

Structural Information

Molecular Formula
C9H7NO3
SMILES
C1COC2=C(C=CC=C2O1)N=C=O
InChI
InChI=1S/C9H7NO3/c11-6-10-7-2-1-3-8-9(7)13-5-4-12-8/h1-3H,4-5H2
InChIKey
YFGBWLFFSJBYRU-UHFFFAOYSA-N
Compound name
5-isocyanato-2,3-dihydro-1,4-benzodioxine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

19
Patents

177.04259 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 178.04987 131.8
[M+Na]+ 200.03181 139.9
[M-H]- 176.03531 139.0
[M+NH4]+ 195.07641 150.6
[M+K]+ 216.00575 140.8
[M+H-H2O]+ 160.03985 125.5
[M+HCOO]- 222.04079 155.2
[M+CH3COO]- 236.05644 182.0
[M+Na-2H]- 198.01726 143.2
[M]+ 177.04204 133.3
[M]- 177.04314 133.3
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