CID 139594978

Bcs-cw81253

Structural Information

Molecular Formula
C7H12N8O3
SMILES
CC1=NC(=NC(=O)N1)NC(=O)NC(N)NC(=O)N
InChI
InChI=1S/C7H12N8O3/c1-2-10-5(14-6(17)11-2)15-7(18)13-3(8)12-4(9)16/h3H,8H2,1H3,(H3,9,12,16)(H3,10,11,13,14,15,17,18)
InChIKey
FUGGGSYWSRKDTO-UHFFFAOYSA-N
Compound name
1-[amino-(carbamoylamino)methyl]-3-(2-methyl-6-oxo-1H-1,3,5-triazin-4-yl)urea
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

0
References

0
Patents

256.10324 Da
Monoisotopic Mass

-2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 257.11052 153.8
[M+Na]+ 279.09246 159.3
[M-H]- 255.09596 152.6
[M+NH4]+ 274.13706 163.9
[M+K]+ 295.06640 157.7
[M+H-H2O]+ 239.10050 144.6
[M+HCOO]- 301.10144 175.8
[M+CH3COO]- 315.11709 204.2
[M+Na-2H]- 277.07791 158.0
[M]+ 256.10269 147.9
[M]- 256.10379 147.9
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

No patent data available for this compound.