CID 505480

4-[[4-(2,6-dimethylanilino)-6-(hydroxyamino)-1,3,5-triazin-2-yl]amino]benzonitrile

Structural Information

Molecular Formula
C18H17N7O
SMILES
CC1=C(C(=CC=C1)C)NC2=NC(=NC(=N2)NC3=CC=C(C=C3)C#N)NO
InChI
InChI=1S/C18H17N7O/c1-11-4-3-5-12(2)15(11)21-17-22-16(23-18(24-17)25-26)20-14-8-6-13(10-19)7-9-14/h3-9,26H,1-2H3,(H3,20,21,22,23,24,25)
InChIKey
MRNVJSGXLYUUBI-UHFFFAOYSA-N
Compound name
4-[[4-(2,6-dimethylanilino)-6-(hydroxyamino)-1,3,5-triazin-2-yl]amino]benzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

347.14944 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 348.15672 185.3
[M+Na]+ 370.13866 193.7
[M-H]- 346.14216 187.5
[M+NH4]+ 365.18326 191.0
[M+K]+ 386.11260 186.7
[M+H-H2O]+ 330.14670 167.1
[M+HCOO]- 392.14764 202.5
[M+CH3COO]- 406.16329 192.0
[M+Na-2H]- 368.12411 189.8
[M]+ 347.14889 178.1
[M]- 347.14999 178.1
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.