CID 3052730

5-(4-acetamidophenyl)-3-ureido-s-triazole hemihydrate

Structural Information

Molecular Formula
C11H12N6O2
SMILES
CC(=O)NC1=CC=C(C=C1)C2=NC(=NN2)NC(=O)N
InChI
InChI=1S/C11H12N6O2/c1-6(18)13-8-4-2-7(3-5-8)9-14-11(17-16-9)15-10(12)19/h2-5H,1H3,(H,13,18)(H4,12,14,15,16,17,19)
InChIKey
LDZHTNNOJUCPDR-UHFFFAOYSA-N
Compound name
N-[4-[3-(carbamoylamino)-1H-1,2,4-triazol-5-yl]phenyl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

260.10217 Da
Monoisotopic Mass

-0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 261.10945 156.5
[M+Na]+ 283.09139 163.0
[M-H]- 259.09489 158.6
[M+NH4]+ 278.13599 168.9
[M+K]+ 299.06533 159.4
[M+H-H2O]+ 243.09943 147.0
[M+HCOO]- 305.10037 178.7
[M+CH3COO]- 319.11602 198.9
[M+Na-2H]- 281.07684 160.3
[M]+ 260.10162 152.8
[M]- 260.10272 152.8
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.