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
1
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]+ 242.06908 151.8
[M+Na]+ 264.05102 159.7
[M-H]- 240.05452 158.5
[M+NH4]+ 259.09562 170.9
[M+K]+ 280.02496 158.1
[M+H-H2O]+ 224.05906 145.4
[M+HCOO]- 286.06000 176.4
[M+CH3COO]- 300.07565 203.8
[M+Na-2H]- 262.03647 156.8
[M]+ 241.06125 156.6
[M]- 241.06235 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