CID 385283

Nsc676394

Structural Information

Molecular Formula
C16H18Cl2N6O
SMILES
C1CC(C1)(CNC2=C(C(=NC(=N2)N)Cl)N=NC3=CC=C(C=C3)Cl)CO
InChI
InChI=1S/C16H18Cl2N6O/c17-10-2-4-11(5-3-10)23-24-12-13(18)21-15(19)22-14(12)20-8-16(9-25)6-1-7-16/h2-5,25H,1,6-9H2,(H3,19,20,21,22)
InChIKey
NEICZCKUQVFNSJ-UHFFFAOYSA-N
Compound name
[1-[[[2-amino-6-chloro-5-[(4-chlorophenyl)diazenyl]pyrimidin-4-yl]amino]methyl]cyclobutyl]methanol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

380.09192 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 381.09920 185.1
[M+Na]+ 403.08114 191.8
[M-H]- 379.08464 191.4
[M+NH4]+ 398.12574 190.6
[M+K]+ 419.05508 188.7
[M+H-H2O]+ 363.08918 169.8
[M+HCOO]- 425.09012 199.7
[M+CH3COO]- 439.10577 227.9
[M+Na-2H]- 401.06659 189.6
[M]+ 380.09137 195.2
[M]- 380.09247 195.2
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.