CID 112833

Einecs 263-509-9

Structural Information

Molecular Formula
C17H15Cl2N5O3
SMILES
C1=CC(=CC=C1N=NC2=C(C=C(C=C2Cl)[N+](=O)[O-])Cl)N(CCC#N)CCO
InChI
InChI=1S/C17H15Cl2N5O3/c18-15-10-14(24(26)27)11-16(19)17(15)22-21-12-2-4-13(5-3-12)23(8-9-25)7-1-6-20/h2-5,10-11,25H,1,7-9H2
InChIKey
PAEXBWVMHCSRCV-UHFFFAOYSA-N
Compound name
3-[4-[(2,6-dichloro-4-nitrophenyl)diazenyl]-N-(2-hydroxyethyl)anilino]propanenitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

7
Patents

407.0552 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 408.06248 202.3
[M+Na]+ 430.04442 209.9
[M-H]- 406.04792 208.1
[M+NH4]+ 425.08902 212.0
[M+K]+ 446.01836 200.8
[M+H-H2O]+ 390.05246 192.2
[M+HCOO]- 452.05340 218.0
[M+CH3COO]- 466.06905 234.2
[M+Na-2H]- 428.02987 204.4
[M]+ 407.05465 201.6
[M]- 407.05575 201.6
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

patents stripe