CID 73746

1533-74-0

Structural Information

Molecular Formula
C22H25N5O7
SMILES
CC(=O)NC1=C(C=CC(=C1)N(CCOC(=O)C)CCOC(=O)C)N=NC2=CC=C(C=C2)[N+](=O)[O-]
InChI
InChI=1S/C22H25N5O7/c1-15(28)23-22-14-20(26(10-12-33-16(2)29)11-13-34-17(3)30)8-9-21(22)25-24-18-4-6-19(7-5-18)27(31)32/h4-9,14H,10-13H2,1-3H3,(H,23,28)
InChIKey
SOWPUZMDITYESQ-UHFFFAOYSA-N
Compound name
2-[3-acetamido-N-(2-acetyloxyethyl)-4-[(4-nitrophenyl)diazenyl]anilino]ethyl acetate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

45
Patents

471.17538 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 472.182656 209.5
[M+Na]+ 494.164598 210.0
[M-H]- 470.168104 218.9
[M+NH4]+ 489.209203 216.1
[M+K]+ 510.138538 207.1
[M+H-H2O]+ 454.172640 202.2
[M+HCOO]- 516.173581 237.6
[M+CH3COO]- 530.189231 245.3
[M+Na-2H]- 492.150046 212.2
[M]+ 471.17483142 214.4
[M]- 471.17592858 214.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe