CID 104030

Acetic acid, 2-(3-(4-chloro-2-methylphenyl)-1-methyl-2-triazen-1-yl)-, sodium salt (1:1)

Structural Information

Molecular Formula
C10H12ClN3O2
SMILES
CC1=C(C=CC(=C1)Cl)N=NN(C)CC(=O)O
InChI
InChI=1S/C10H12ClN3O2/c1-7-5-8(11)3-4-9(7)12-13-14(2)6-10(15)16/h3-5H,6H2,1-2H3,(H,15,16)
InChIKey
WTRQIKCXINQUNL-UHFFFAOYSA-N
Compound name
2-[[(4-chloro-2-methylphenyl)diazenyl]-methylamino]acetic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

2
Patents

241.0618 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 242.069076 151.8
[M+Na]+ 264.051018 159.7
[M-H]- 240.054524 158.5
[M+NH4]+ 259.095623 170.9
[M+K]+ 280.024958 158.1
[M+H-H2O]+ 224.059060 145.4
[M+HCOO]- 286.060001 176.4
[M+CH3COO]- 300.075651 203.8
[M+Na-2H]- 262.036466 156.8
[M]+ 241.06125142 156.6
[M]- 241.06234858 156.6
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