CID 7018260

745783-71-5

Structural Information

Molecular Formula
C9H8ClNO
SMILES
C[C@H](C1=CC=C(C=C1)Cl)N=C=O
InChI
InChI=1S/C9H8ClNO/c1-7(11-6-12)8-2-4-9(10)5-3-8/h2-5,7H,1H3/t7-/m1/s1
InChIKey
MDGZWQDRYKKTOB-SSDOTTSWSA-N
Compound name
1-chloro-4-[(1R)-1-isocyanatoethyl]benzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

42
Patents

181.02943 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 182.03671 135.1
[M+Na]+ 204.01865 148.9
[M+NH4]+ 199.06325 144.3
[M+K]+ 219.99259 141.4
[M-H]- 180.02215 138.2
[M+Na-2H]- 202.00410 143.1
[M]+ 181.02888 138.2
[M]- 181.02998 138.2
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