CID 80782

4-chloro-2-methoxy-5-methylaniline

Structural Information

Molecular Formula
C8H10ClNO
SMILES
CC1=CC(=C(C=C1Cl)OC)N
InChI
InChI=1S/C8H10ClNO/c1-5-3-7(10)8(11-2)4-6(5)9/h3-4H,10H2,1-2H3
InChIKey
XBAPOWUMJRIKAV-UHFFFAOYSA-N
Compound name
4-chloro-2-methoxy-5-methylaniline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

299
Patents

171.04509 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 172.05237 132.5
[M+Na]+ 194.03431 143.1
[M-H]- 170.03781 136.6
[M+NH4]+ 189.07891 154.1
[M+K]+ 210.00825 139.6
[M+H-H2O]+ 154.04235 128.3
[M+HCOO]- 216.04329 153.5
[M+CH3COO]- 230.05894 181.7
[M+Na-2H]- 192.01976 137.9
[M]+ 171.04454 134.9
[M]- 171.04564 134.9
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