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

9
Patents

339.13315 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 340.140426 185.4
[M+Na]+ 362.122368 190.6
[M-H]- 338.125874 191.7
[M+NH4]+ 357.166973 195.8
[M+K]+ 378.096308 183.8
[M+H-H2O]+ 322.130410 172.8
[M+HCOO]- 384.131351 209.7
[M+CH3COO]- 398.147001 225.6
[M+Na-2H]- 360.107816 190.4
[M]+ 339.13260142 180.4
[M]- 339.13369858 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