CID 2274420

Nsc682577

Structural Information

Molecular Formula
C18H12N2O5
SMILES
CC(=O)N1C2=CC=CC=C2/C(=C/C(=O)C3=CC=C(C=C3)[N+](=O)[O-])/C1=O
InChI
InChI=1S/C18H12N2O5/c1-11(21)19-16-5-3-2-4-14(16)15(18(19)23)10-17(22)12-6-8-13(9-7-12)20(24)25/h2-10H,1H3/b15-10-
InChIKey
WNLAKPQEYJMQAE-GDNBJRDFSA-N
Compound name
(3Z)-1-acetyl-3-[2-(4-nitrophenyl)-2-oxoethylidene]indol-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

336.07462 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 337.08190 175.6
[M+Na]+ 359.06384 182.3
[M-H]- 335.06734 182.4
[M+NH4]+ 354.10844 189.3
[M+K]+ 375.03778 174.1
[M+H-H2O]+ 319.07188 172.2
[M+HCOO]- 381.07282 196.5
[M+CH3COO]- 395.08847 203.4
[M+Na-2H]- 357.04929 178.1
[M]+ 336.07407 174.7
[M]- 336.07517 174.7
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.