CID 135494015

Nsc691832

Structural Information

Molecular Formula
C16H16N4O4
SMILES
CC1=NNC(=O)C1C(C/C(=N\O)/C2=CNC3=CC=CC=C32)C(=O)O
InChI
InChI=1S/C16H16N4O4/c1-8-14(15(21)19-18-8)10(16(22)23)6-13(20-24)11-7-17-12-5-3-2-4-9(11)12/h2-5,7,10,14,17,24H,6H2,1H3,(H,19,21)(H,22,23)/b20-13+
InChIKey
QQYLSLAEZMEYJR-DEDYPNTBSA-N
Compound name
(4E)-4-hydroxyimino-4-(1H-indol-3-yl)-2-(3-methyl-5-oxo-1,4-dihydropyrazol-4-yl)butanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

328.11716 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 329.12444 173.9
[M+Na]+ 351.10638 180.3
[M-H]- 327.10988 175.0
[M+NH4]+ 346.15098 185.7
[M+K]+ 367.08032 175.7
[M+H-H2O]+ 311.11442 166.1
[M+HCOO]- 373.11536 189.9
[M+CH3COO]- 387.13101 203.7
[M+Na-2H]- 349.09183 172.9
[M]+ 328.11661 172.5
[M]- 328.11771 172.5
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.