CID 81173

Propanenitrile, 3-[(2-hydroxyethyl)[4-[(4-nitrophenyl)azo]phenyl]amino]-

Structural Information

Molecular Formula
C17H17N5O3
SMILES
C1=CC(=CC=C1N=NC2=CC=C(C=C2)[N+](=O)[O-])N(CCC#N)CCO
InChI
InChI=1S/C17H17N5O3/c18-10-1-11-21(12-13-23)16-6-2-14(3-7-16)19-20-15-4-8-17(9-5-15)22(24)25/h2-9,23H,1,11-13H2
InChIKey
OGHAROMWUKGSDP-UHFFFAOYSA-N
Compound name
3-[N-(2-hydroxyethyl)-4-[(4-nitrophenyl)diazenyl]anilino]propanenitrile
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

8
Patents

339.13315 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 340.14043 185.4
[M+Na]+ 362.12237 190.6
[M-H]- 338.12587 191.7
[M+NH4]+ 357.16697 195.8
[M+K]+ 378.09631 183.8
[M+H-H2O]+ 322.13041 172.8
[M+HCOO]- 384.13135 209.7
[M+CH3COO]- 398.14700 225.6
[M+Na-2H]- 360.10782 190.4
[M]+ 339.13260 180.4
[M]- 339.13370 180.4
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