CID 9604772

2-(6-methyl-4-oxo-3-phenyl-quinazolin-2-yl)sulfanyl-n-[(e)-[2-(5-nitro-2-furyl)-2-oxo-ethylidene]amino]acetamide

Structural Information

Molecular Formula
C23H17N5O6S
SMILES
CC1=CC2=C(C=C1)N=C(N(C2=O)C3=CC=CC=C3)SCC(=O)N/N=C/C(=O)C4=CC=C(O4)[N+](=O)[O-]
InChI
InChI=1S/C23H17N5O6S/c1-14-7-8-17-16(11-14)22(31)27(15-5-3-2-4-6-15)23(25-17)35-13-20(30)26-24-12-18(29)19-9-10-21(34-19)28(32)33/h2-12H,13H2,1H3,(H,26,30)/b24-12+
InChIKey
NKQCHEMGSZBKHF-WYMPLXKRSA-N
Compound name
2-(6-methyl-4-oxo-3-phenylquinazolin-2-yl)sulfanyl-N-[(E)-[2-(5-nitrofuran-2-yl)-2-oxoethylidene]amino]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

491.08997 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 492.09725 214.2
[M+Na]+ 514.07919 219.7
[M-H]- 490.08269 225.0
[M+NH4]+ 509.12379 218.6
[M+K]+ 530.05313 211.5
[M+H-H2O]+ 474.08723 207.4
[M+HCOO]- 536.08817 233.3
[M+CH3COO]- 550.10382 236.4
[M+Na-2H]- 512.06464 219.2
[M]+ 491.08942 219.4
[M]- 491.09052 219.4
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.