CID 53213865

3-isocyanato-3,4-dihydro-2h-1-benzopyran

Structural Information

Molecular Formula
C10H9NO2
SMILES
C1C(COC2=CC=CC=C21)N=C=O
InChI
InChI=1S/C10H9NO2/c12-7-11-9-5-8-3-1-2-4-10(8)13-6-9/h1-4,9H,5-6H2
InChIKey
JCGJTBFEHIFXAE-UHFFFAOYSA-N
Compound name
3-isocyanato-3,4-dihydro-2H-chromene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

175.06332 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 176.070596 132.5
[M+Na]+ 198.052538 140.1
[M-H]- 174.056044 138.9
[M+NH4]+ 193.097143 152.8
[M+K]+ 214.026478 139.3
[M+H-H2O]+ 158.060580 126.1
[M+HCOO]- 220.061521 156.3
[M+CH3COO]- 234.077171 182.7
[M+Na-2H]- 196.037986 142.6
[M]+ 175.06277142 132.2
[M]- 175.06386858 132.2
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