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]+ 198.054106 138.9
[M+Na]+ 220.036048 149.2
[M-H]- 196.039554 136.0
[M+NH4]+ 215.080653 152.1
[M+K]+ 236.009988 144.8
[M+H-H2O]+ 180.044090 124.7
[M+HCOO]- 242.045031 151.0
[M+CH3COO]- 256.060681 194.0
[M+Na-2H]- 218.021496 144.4
[M]+ 197.04628142 132.8
[M]- 197.04737858 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.