CID 110117

Propanenitrile, 3-[[4-[(2-chloro-4-nitrophenyl)azo]-3-methylphenyl]amino]-

Structural Information

Molecular Formula
C16H14ClN5O2
SMILES
CC1=C(C=CC(=C1)NCCC#N)N=NC2=C(C=C(C=C2)[N+](=O)[O-])Cl
InChI
InChI=1S/C16H14ClN5O2/c1-11-9-12(19-8-2-7-18)3-5-15(11)20-21-16-6-4-13(22(23)24)10-14(16)17/h3-6,9-10,19H,2,8H2,1H3
InChIKey
BLQXHXLSDYOZLF-UHFFFAOYSA-N
Compound name
3-[4-[(2-chloro-4-nitrophenyl)diazenyl]-3-methylanilino]propanenitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

343.0836 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 344.09088 188.4
[M+Na]+ 366.07282 196.7
[M-H]- 342.07632 195.1
[M+NH4]+ 361.11742 200.1
[M+K]+ 382.04676 187.5
[M+H-H2O]+ 326.08086 177.4
[M+HCOO]- 388.08180 209.6
[M+CH3COO]- 402.09745 225.7
[M+Na-2H]- 364.05827 192.6
[M]+ 343.08305 185.3
[M]- 343.08415 185.3
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

No patent data available for this compound.