CID 117958

27240-79-5

Structural Information

Molecular Formula
C31H26Cl2N4O6
SMILES
CC1=C(C=CC(=C1)N(CCOC(=O)C2=CC=CC=C2)CCOC(=O)C3=CC=CC=C3)N=NC4=C(C=C(C=C4Cl)[N+](=O)[O-])Cl
InChI
InChI=1S/C31H26Cl2N4O6/c1-21-18-24(12-13-28(21)34-35-29-26(32)19-25(37(40)41)20-27(29)33)36(14-16-42-30(38)22-8-4-2-5-9-22)15-17-43-31(39)23-10-6-3-7-11-23/h2-13,18-20H,14-17H2,1H3
InChIKey
XWBJEMIXSKVIHY-UHFFFAOYSA-N
Compound name
2-[N-(2-benzoyloxyethyl)-4-[(2,6-dichloro-4-nitrophenyl)diazenyl]-3-methylanilino]ethyl benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

620.1229 Da
Monoisotopic Mass

8.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 621.13018 250.8
[M+Na]+ 643.11212 252.0
[M-H]- 619.11562 264.3
[M+NH4]+ 638.15672 252.3
[M+K]+ 659.08606 244.7
[M+H-H2O]+ 603.12016 242.0
[M+HCOO]- 665.12110 267.7
[M+CH3COO]- 679.13675 265.4
[M+Na-2H]- 641.09757 251.0
[M]+ 620.12235 259.5
[M]- 620.12345 259.5
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.