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
2
Annotation Hits

0
References

157
Patents

127.06333 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 128.070606 123.0
[M+Na]+ 150.052548 128.7
[M-H]- 126.056054 128.0
[M+NH4]+ 145.097153 143.8
[M+K]+ 166.026488 129.9
[M+H-H2O]+ 110.060590 117.2
[M+HCOO]- 172.061531 146.7
[M+CH3COO]- 186.077181 172.3
[M+Na-2H]- 148.037996 131.7
[M]+ 127.06278142 120.6
[M]- 127.06387858 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