CID 21889406

2-chloroethyl 3-amino-4-methylbenzoate

Structural Information

Molecular Formula
C10H12ClNO2
SMILES
CC1=C(C=C(C=C1)C(=O)OCCCl)N
InChI
InChI=1S/C10H12ClNO2/c1-7-2-3-8(6-9(7)12)10(13)14-5-4-11/h2-3,6H,4-5,12H2,1H3
InChIKey
LBGGAUWOOUUZMV-UHFFFAOYSA-N
Compound name
2-chloroethyl 3-amino-4-methylbenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

36
Patents

213.05565 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 214.062926 144.3
[M+Na]+ 236.044868 153.2
[M-H]- 212.048374 147.8
[M+NH4]+ 231.089473 163.8
[M+K]+ 252.018808 149.5
[M+H-H2O]+ 196.052910 139.4
[M+HCOO]- 258.053851 164.1
[M+CH3COO]- 272.069501 188.0
[M+Na-2H]- 234.030316 148.1
[M]+ 213.05510142 147.1
[M]- 213.05619858 147.1
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

patents stripe