CID 70666

Dansylglycine

Structural Information

Molecular Formula

C₁₄H₁₆N₂O₄S

SMILES

CN(C)C1=CC=CC2=C1C=CC=C2S(=O)(=O)NCC(=O)O

InChI

InChI=1S/C14H16N2O4S/c1-16(2)12-7-3-6-11-10(12)5-4-8-13(11)21(19,20)15-9-14(17)18/h3-8,15H,9H2,1-2H3,(H,17,18)

InChIKey

QHFXORCWAQTTGH-UHFFFAOYSA-N

Compound name

2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]acetic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 19
References: 535
Patents: 308.08307 Da
Monoisotopic Mass: 2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	309.090346	165.9
[M+Na]+	331.072288	172.4
[M-H]-	307.075794	170.3
[M+NH4]+	326.116893	181.3
[M+K]+	347.046228	169.7
[M+H-H2O]+	291.080330	159.1
[M+HCOO]-	353.081271	183.0
[M+CH3COO]-	367.096921	208.0
[M+Na-2H]-	329.057736	170.8
[M]+	308.08252142	169.8
[M]-	308.08361858	169.8

Literature stripe

literature stripe

Patent stripe

patents stripe