CID 3087575

115150-38-4

Structural Information

Molecular Formula
C18H18N4O8S
SMILES
COC(=O)NC1=CC=C(C=C1)S(=O)(=O)NNC(=O)CC(=O)NC2=CC=CC=C2C(=O)O
InChI
InChI=1S/C18H18N4O8S/c1-30-18(27)19-11-6-8-12(9-7-11)31(28,29)22-21-16(24)10-15(23)20-14-5-3-2-4-13(14)17(25)26/h2-9,22H,10H2,1H3,(H,19,27)(H,20,23)(H,21,24)(H,25,26)
InChIKey
BAILTPSKRKEULQ-UHFFFAOYSA-N
Compound name
2-[[3-[2-[4-(methoxycarbonylamino)phenyl]sulfonylhydrazinyl]-3-oxopropanoyl]amino]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

450.08453 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 451.09181 196.7
[M+Na]+ 473.07375 197.9
[M-H]- 449.07725 201.0
[M+NH4]+ 468.11835 202.4
[M+K]+ 489.04769 196.6
[M+H-H2O]+ 433.08179 187.1
[M+HCOO]- 495.08273 213.6
[M+CH3COO]- 509.09838 233.5
[M+Na-2H]- 471.05920 199.4
[M]+ 450.08398 198.7
[M]- 450.08508 198.7
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.