CID 135408659

Hydroxysimazine

Structural Information

Molecular Formula
C7H13N5O
SMILES
CCNC1=NC(=NC(=O)N1)NCC
InChI
InChI=1S/C7H13N5O/c1-3-8-5-10-6(9-4-2)12-7(13)11-5/h3-4H2,1-2H3,(H3,8,9,10,11,12,13)
InChIKey
YQIXRXMOJFQVBV-UHFFFAOYSA-N
Compound name
4,6-bis(ethylamino)-1H-1,3,5-triazin-2-one
Related CIDs

2D Structure

compound 2d structure
6
Annotation Hits

2
References

61
Patents

183.11201 Da
Monoisotopic Mass

-0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 184.11929 139.9
[M+Na]+ 206.10123 148.2
[M-H]- 182.10473 138.6
[M+NH4]+ 201.14583 154.9
[M+K]+ 222.07517 145.0
[M+H-H2O]+ 166.10927 131.7
[M+HCOO]- 228.11021 162.1
[M+CH3COO]- 242.12586 184.4
[M+Na-2H]- 204.08668 148.0
[M]+ 183.11146 138.7
[M]- 183.11256 138.7
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.