CID 3602246

1,3-dichloro-2-(2-isocyanatoethyl)benzene

Structural Information

Molecular Formula
C9H7Cl2NO
SMILES
C1=CC(=C(C(=C1)Cl)CCN=C=O)Cl
InChI
InChI=1S/C9H7Cl2NO/c10-8-2-1-3-9(11)7(8)4-5-12-6-13/h1-3H,4-5H2
InChIKey
LMGMQYDSGWXNPT-UHFFFAOYSA-N
Compound name
1,3-dichloro-2-(2-isocyanatoethyl)benzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

14
Patents

214.99046 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 215.99774 141.3
[M+Na]+ 237.97968 151.9
[M-H]- 213.98318 145.9
[M+NH4]+ 233.02428 162.0
[M+K]+ 253.95362 146.6
[M+H-H2O]+ 197.98772 137.0
[M+HCOO]- 259.98866 159.2
[M+CH3COO]- 274.00431 189.1
[M+Na-2H]- 235.96513 147.5
[M]+ 214.98991 146.0
[M]- 214.99101 146.0
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