CID 215852

Brn 2986403

Structural Information

Molecular Formula
C12H15ClINO2
SMILES
C1=CC=C(C=C1)N(CCOC(=O)CI)CCCl
InChI
InChI=1S/C12H15ClINO2/c13-6-7-15(8-9-17-12(16)10-14)11-4-2-1-3-5-11/h1-5H,6-10H2
InChIKey
CSTXSBAOBAAJGF-UHFFFAOYSA-N
Compound name
2-[N-(2-chloroethyl)anilino]ethyl 2-iodoacetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

366.9836 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 367.99088 170.0
[M+Na]+ 389.97282 168.9
[M-H]- 365.97632 167.0
[M+NH4]+ 385.01742 182.8
[M+K]+ 405.94676 171.9
[M+H-H2O]+ 349.98086 159.8
[M+HCOO]- 411.98180 184.8
[M+CH3COO]- 425.99745 206.0
[M+Na-2H]- 387.95827 161.5
[M]+ 366.98305 172.1
[M]- 366.98415 172.1
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

No patent data available for this compound.