CID 3059239

Benzeneacetic acid, 4-(((methyl((methylamino)carbonyl)amino)carbonyl)amino)-

Structural Information

Molecular Formula
C12H15N3O4
SMILES
CNC(=O)N(C)C(=O)NC1=CC=C(C=C1)CC(=O)O
InChI
InChI=1S/C12H15N3O4/c1-13-11(18)15(2)12(19)14-9-5-3-8(4-6-9)7-10(16)17/h3-6H,7H2,1-2H3,(H,13,18)(H,14,19)(H,16,17)
InChIKey
SZCKCCNUVCSAEJ-UHFFFAOYSA-N
Compound name
2-[4-[[methyl(methylcarbamoyl)carbamoyl]amino]phenyl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

265.10626 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 266.113536 159.8
[M+Na]+ 288.095478 164.0
[M-H]- 264.098984 163.4
[M+NH4]+ 283.140083 175.0
[M+K]+ 304.069418 164.0
[M+H-H2O]+ 248.103520 152.2
[M+HCOO]- 310.104461 183.9
[M+CH3COO]- 324.120111 203.5
[M+Na-2H]- 286.080926 161.7
[M]+ 265.10571142 159.6
[M]- 265.10680858 159.6
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

patents stripe