CID 505485

Schembl1181778

Structural Information

Molecular Formula
C19H19N7O
SMILES
CC1=CC(=C(C(=C1)C)NC2=NC(=NC(=N2)NC3=CC=C(C=C3)C#N)NO)C
InChI
InChI=1S/C19H19N7O/c1-11-8-12(2)16(13(3)9-11)22-18-23-17(24-19(25-18)26-27)21-15-6-4-14(10-20)5-7-15/h4-9,27H,1-3H3,(H3,21,22,23,24,25,26)
InChIKey
UCTBNRNCCDIESH-UHFFFAOYSA-N
Compound name
4-[[4-(hydroxyamino)-6-(2,4,6-trimethylanilino)-1,3,5-triazin-2-yl]amino]benzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

52
Patents

361.1651 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 362.17238 190.5
[M+Na]+ 384.15432 199.3
[M-H]- 360.15782 193.0
[M+NH4]+ 379.19892 196.0
[M+K]+ 400.12826 192.4
[M+H-H2O]+ 344.16236 172.4
[M+HCOO]- 406.16330 207.4
[M+CH3COO]- 420.17895 197.1
[M+Na-2H]- 382.13977 193.8
[M]+ 361.16455 184.0
[M]- 361.16565 184.0
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