CID 177848038

N2-(but-2-yn-1-yl)-6-chloro-1,3,5-triazine-2,4-diamine

Structural Information

Molecular Formula
C7H8ClN5
SMILES
CC#CCNC1=NC(=NC(=N1)N)Cl
InChI
InChI=1S/C7H8ClN5/c1-2-3-4-10-7-12-5(8)11-6(9)13-7/h4H2,1H3,(H3,9,10,11,12,13)
InChIKey
KDCLCAYSZHZECQ-UHFFFAOYSA-N
Compound name
2-N-but-2-ynyl-6-chloro-1,3,5-triazine-2,4-diamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

197.04683 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 198.05411 138.9
[M+Na]+ 220.03605 149.2
[M-H]- 196.03955 136.0
[M+NH4]+ 215.08065 152.1
[M+K]+ 236.00999 144.8
[M+H-H2O]+ 180.04409 124.7
[M+HCOO]- 242.04503 151.0
[M+CH3COO]- 256.06068 194.0
[M+Na-2H]- 218.02150 144.4
[M]+ 197.04628 132.8
[M]- 197.04738 132.8
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.