CID 387347

Nsc681100

Structural Information

Molecular Formula
C23H20ClN7O5
SMILES
CCOC1=CC=C(C=C1)N2C(=O)N3C4=C(N=C(N3C2=O)NC5=CC=C(C=C5)Cl)N(C(=O)N(C4=O)C)C
InChI
InChI=1S/C23H20ClN7O5/c1-4-36-16-11-9-15(10-12-16)29-22(34)30-17-18(27(2)21(33)28(3)19(17)32)26-20(31(30)23(29)35)25-14-7-5-13(24)6-8-14/h5-12H,4H2,1-3H3,(H,25,26)
InChIKey
MDIVIFBDHKAGDB-UHFFFAOYSA-N
Compound name
7-(4-chloroanilino)-4-(4-ethoxyphenyl)-10,12-dimethyl-2,4,6,8,10,12-hexazatricyclo[7.4.0.02,6]trideca-1(9),7-diene-3,5,11,13-tetrone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

509.12143 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 510.12871 224.6
[M+Na]+ 532.11065 240.0
[M-H]- 508.11415 231.3
[M+NH4]+ 527.15525 227.7
[M+K]+ 548.08459 231.4
[M+H-H2O]+ 492.11869 211.6
[M+HCOO]- 554.11963 236.9
[M+CH3COO]- 568.13528 232.8
[M+Na-2H]- 530.09610 225.7
[M]+ 509.12088 235.7
[M]- 509.12198 235.7
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.