CID 110193

68400-55-5

Structural Information

Molecular Formula
C18H14N4O6S
SMILES
C1=CC(=CC=C1NC(=O)C(=O)O)N=NC2=C3C=C(C=CC3=C(C=C2)N)S(=O)(=O)O
InChI
InChI=1S/C18H14N4O6S/c19-15-7-8-16(14-9-12(29(26,27)28)5-6-13(14)15)22-21-11-3-1-10(2-4-11)20-17(23)18(24)25/h1-9H,19H2,(H,20,23)(H,24,25)(H,26,27,28)
InChIKey
YRBRVECSPAINQV-UHFFFAOYSA-N
Compound name
2-[4-[(4-amino-7-sulfonaphthalen-1-yl)diazenyl]anilino]-2-oxoacetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

414.06342 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 415.07070 189.0
[M+Na]+ 437.05264 194.7
[M-H]- 413.05614 196.0
[M+NH4]+ 432.09724 198.5
[M+K]+ 453.02658 191.5
[M+H-H2O]+ 397.06068 180.1
[M+HCOO]- 459.06162 207.9
[M+CH3COO]- 473.07727 230.7
[M+Na-2H]- 435.03809 194.9
[M]+ 414.06287 191.1
[M]- 414.06397 191.1
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.