CID 112822

Einecs 263-472-9

Structural Information

Molecular Formula
C18H20ClN5O5
SMILES
CC(=O)NC1=C(C=CC(=C1)N(CCO)CCO)N=NC2=C(C=C(C=C2)[N+](=O)[O-])Cl
InChI
InChI=1S/C18H20ClN5O5/c1-12(27)20-18-11-13(23(6-8-25)7-9-26)2-5-17(18)22-21-16-4-3-14(24(28)29)10-15(16)19/h2-5,10-11,25-26H,6-9H2,1H3,(H,20,27)
InChIKey
ORCRYIVAJKZTLW-UHFFFAOYSA-N
Compound name
N-[5-[bis(2-hydroxyethyl)amino]-2-[(2-chloro-4-nitrophenyl)diazenyl]phenyl]acetamide
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

2
Patents

421.1153 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 422.12258 196.0
[M+Na]+ 444.10452 199.2
[M-H]- 420.10802 203.4
[M+NH4]+ 439.14912 205.0
[M+K]+ 460.07846 192.5
[M+H-H2O]+ 404.11256 191.3
[M+HCOO]- 466.11350 219.5
[M+CH3COO]- 480.12915 230.9
[M+Na-2H]- 442.08997 200.1
[M]+ 421.11475 199.2
[M]- 421.11585 199.2
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

patents stripe