CID 102576

1194-00-9

Structural Information

Molecular Formula
C6H9NO2
SMILES
C1CCOC(C1)N=C=O
InChI
InChI=1S/C6H9NO2/c8-5-7-6-3-1-2-4-9-6/h6H,1-4H2
InChIKey
VXVWIRKAABQIGS-UHFFFAOYSA-N
Compound name
2-isocyanatooxane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

94
Patents

127.06333 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 128.07061 123.0
[M+Na]+ 150.05255 128.7
[M-H]- 126.05605 128.0
[M+NH4]+ 145.09715 143.8
[M+K]+ 166.02649 129.9
[M+H-H2O]+ 110.06059 117.2
[M+HCOO]- 172.06153 146.7
[M+CH3COO]- 186.07718 172.3
[M+Na-2H]- 148.03800 131.7
[M]+ 127.06278 120.6
[M]- 127.06388 120.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe