CID 23139

Einecs 229-691-9

Structural Information

Molecular Formula
C17H16ClN5O3
SMILES
C1=CC(=CC=C1N=NC2=C(C=C(C=C2)[N+](=O)[O-])Cl)N(CCC#N)CCO
InChI
InChI=1S/C17H16ClN5O3/c18-16-12-15(23(25)26)6-7-17(16)21-20-13-2-4-14(5-3-13)22(10-11-24)9-1-8-19/h2-7,12,24H,1,9-11H2
InChIKey
UHWBGWWOTKVSDD-UHFFFAOYSA-N
Compound name
3-[4-[(2-chloro-4-nitrophenyl)diazenyl]-N-(2-hydroxyethyl)anilino]propanenitrile
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

3
Patents

373.09418 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 374.10146 194.4
[M+Na]+ 396.08340 201.0
[M-H]- 372.08690 200.7
[M+NH4]+ 391.12800 204.6
[M+K]+ 412.05734 192.7
[M+H-H2O]+ 356.09144 183.0
[M+HCOO]- 418.09238 214.6
[M+CH3COO]- 432.10803 229.8
[M+Na-2H]- 394.06885 198.0
[M]+ 373.09363 191.9
[M]- 373.09473 191.9
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