CID 83391

Einecs 236-452-2

Structural Information

Molecular Formula
C18H19N5O4
SMILES
CC1=C(C=CC(=C1)N(CCC#N)CCO)N=NC2=C(C=C(C=C2)[N+](=O)[O-])O
InChI
InChI=1S/C18H19N5O4/c1-13-11-14(22(9-10-24)8-2-7-19)3-5-16(13)20-21-17-6-4-15(23(26)27)12-18(17)25/h3-6,11-12,24-25H,2,8-10H2,1H3
InChIKey
AOMPWZIIJWGZLI-UHFFFAOYSA-N
Compound name
3-[N-(2-hydroxyethyl)-4-[(2-hydroxy-4-nitrophenyl)diazenyl]-3-methylanilino]propanenitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

369.1437 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 370.15098 192.5
[M+Na]+ 392.13292 198.2
[M-H]- 368.13642 198.1
[M+NH4]+ 387.17752 201.6
[M+K]+ 408.10686 191.5
[M+H-H2O]+ 352.14096 180.2
[M+HCOO]- 414.14190 215.3
[M+CH3COO]- 428.15755 230.0
[M+Na-2H]- 390.11837 195.7
[M]+ 369.14315 188.0
[M]- 369.14425 188.0
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.