CID 103151

Einecs 265-382-5

Structural Information

Molecular Formula
C18H18ClN5O3
SMILES
CC1=C(C=CC(=C1)N(CCC#N)CCO)N=NC2=C(C=C(C=C2)[N+](=O)[O-])Cl
InChI
InChI=1S/C18H18ClN5O3/c1-13-11-14(23(9-10-25)8-2-7-20)3-5-17(13)21-22-18-6-4-15(24(26)27)12-16(18)19/h3-6,11-12,25H,2,8-10H2,1H3
InChIKey
QDBJRXJHWACKOF-UHFFFAOYSA-N
Compound name
3-[4-[(2-chloro-4-nitrophenyl)diazenyl]-N-(2-hydroxyethyl)-3-methylanilino]propanenitrile
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

1
Patents

387.1098 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 388.11708 198.9
[M+Na]+ 410.09902 205.8
[M-H]- 386.10252 205.4
[M+NH4]+ 405.14362 208.9
[M+K]+ 426.07296 197.6
[M+H-H2O]+ 370.10706 187.5
[M+HCOO]- 432.10800 218.8
[M+CH3COO]- 446.12365 233.5
[M+Na-2H]- 408.08447 201.5
[M]+ 387.10925 197.0
[M]- 387.11035 197.0
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