CID 3793232

5-amino-4-anilino-2-(diethylamino)benzenesulfonic acid

Structural Information

Molecular Formula
C16H21N3O3S
SMILES
CCN(CC)C1=C(C=C(C(=C1)NC2=CC=CC=C2)N)S(=O)(=O)O
InChI
InChI=1S/C16H21N3O3S/c1-3-19(4-2)15-11-14(18-12-8-6-5-7-9-12)13(17)10-16(15)23(20,21)22/h5-11,18H,3-4,17H2,1-2H3,(H,20,21,22)
InChIKey
UWNNNYZLBVUMGV-UHFFFAOYSA-N
Compound name
5-amino-4-anilino-2-(diethylamino)benzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

335.13037 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 336.137646 176.2
[M+Na]+ 358.119588 182.1
[M-H]- 334.123094 182.4
[M+NH4]+ 353.164193 189.0
[M+K]+ 374.093528 177.8
[M+H-H2O]+ 318.127630 167.8
[M+HCOO]- 380.128571 195.1
[M+CH3COO]- 394.144221 216.0
[M+Na-2H]- 356.105036 178.8
[M]+ 335.12982142 177.7
[M]- 335.13091858 177.7
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

No patent data available for this compound.