CID 175295

Einecs 277-054-9

Structural Information

Molecular Formula
C18H17Cl2N5O3
SMILES
CC1=C(C=CC(=C1)N(CCC#N)CCO)N=NC2=C(C=C(C=C2Cl)[N+](=O)[O-])Cl
InChI
InChI=1S/C18H17Cl2N5O3/c1-12-9-13(24(7-8-26)6-2-5-21)3-4-17(12)22-23-18-15(19)10-14(25(27)28)11-16(18)20/h3-4,9-11,26H,2,6-8H2,1H3
InChIKey
FTGDWORKLZCBFJ-UHFFFAOYSA-N
Compound name
3-[4-[(2,6-dichloro-4-nitrophenyl)diazenyl]-N-(2-hydroxyethyl)-3-methylanilino]propanenitrile
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

421.07083 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 422.07811 206.7
[M+Na]+ 444.06005 214.6
[M-H]- 420.06355 212.7
[M+NH4]+ 439.10465 216.2
[M+K]+ 460.03399 205.5
[M+H-H2O]+ 404.06809 196.7
[M+HCOO]- 466.06903 222.1
[M+CH3COO]- 480.08468 237.8
[M+Na-2H]- 442.04550 207.7
[M]+ 421.07028 206.6
[M]- 421.07138 206.6
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.