CID 9571500

Nsc673788

Structural Information

Molecular Formula
C22H18N2O5S
SMILES
CC1=CC=C(C=C1)S(=O)(=O)OC2=C/C(=N\C3=C(C(=NO3)C)C)/C4=CC=CC=C4C2=O
InChI
InChI=1S/C22H18N2O5S/c1-13-8-10-16(11-9-13)30(26,27)29-20-12-19(23-22-14(2)15(3)24-28-22)17-6-4-5-7-18(17)21(20)25/h4-12H,1-3H3/b23-19+
InChIKey
PTJQWEXIOZXVGQ-FCDQGJHFSA-N
Compound name
[(4E)-4-[(3,4-dimethyl-1,2-oxazol-5-yl)imino]-1-oxonaphthalen-2-yl] 4-methylbenzenesulfonate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

422.09363 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 423.10091 200.4
[M+Na]+ 445.08285 211.0
[M-H]- 421.08635 213.1
[M+NH4]+ 440.12745 211.7
[M+K]+ 461.05679 207.2
[M+H-H2O]+ 405.09089 191.9
[M+HCOO]- 467.09183 218.0
[M+CH3COO]- 481.10748 228.3
[M+Na-2H]- 443.06830 202.6
[M]+ 422.09308 208.3
[M]- 422.09418 208.3
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.