CID 2724173

(s)-(-)-1-phenylethyl isocyanate

Structural Information

Molecular Formula
C9H9NO
SMILES
C[C@@H](C1=CC=CC=C1)N=C=O
InChI
InChI=1S/C9H9NO/c1-8(10-7-11)9-5-3-2-4-6-9/h2-6,8H,1H3/t8-/m0/s1
InChIKey
JJSCUXAFAJEQGB-QMMMGPOBSA-N
Compound name
[(1S)-1-isocyanatoethyl]benzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1473
Patents

147.06842 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 148.07570 128.6
[M+Na]+ 170.05764 136.0
[M-H]- 146.06114 133.7
[M+NH4]+ 165.10224 150.2
[M+K]+ 186.03158 134.8
[M+H-H2O]+ 130.06568 122.5
[M+HCOO]- 192.06662 155.4
[M+CH3COO]- 206.08227 179.2
[M+Na-2H]- 168.04309 136.5
[M]+ 147.06787 129.0
[M]- 147.06897 129.0
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