CID 449582

(2s)-2-{[4-chloro-6-(ethylamino)-1,3,5-triazin-2-yl]amino}-2-methylbutanenitrile

Structural Information

Molecular Formula
C10H15ClN6
SMILES
CC[C@@](C)(C#N)NC1=NC(=NC(=N1)NCC)Cl
InChI
InChI=1S/C10H15ClN6/c1-4-10(3,6-12)17-9-15-7(11)14-8(16-9)13-5-2/h4-5H2,1-3H3,(H2,13,14,15,16,17)/t10-/m0/s1
InChIKey
IUCVBFHDSFSEIK-JTQLQIEISA-N
Compound name
(2S)-2-[[4-chloro-6-(ethylamino)-1,3,5-triazin-2-yl]amino]-2-methylbutanenitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

8
Patents

254.10468 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 255.11196 157.9
[M+Na]+ 277.09390 166.5
[M-H]- 253.09740 156.4
[M+NH4]+ 272.13850 169.5
[M+K]+ 293.06784 163.2
[M+H-H2O]+ 237.10194 142.9
[M+HCOO]- 299.10288 170.3
[M+CH3COO]- 313.11853 210.3
[M+Na-2H]- 275.07935 163.9
[M]+ 254.10413 154.2
[M]- 254.10523 154.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe