CID 101388

Benzoic acid, p-(3-methyl-3-nitrosoureido)-

Structural Information

Molecular Formula
C9H9N3O4
SMILES
CN(C(=O)NC1=CC=C(C=C1)C(=O)O)N=O
InChI
InChI=1S/C9H9N3O4/c1-12(11-16)9(15)10-7-4-2-6(3-5-7)8(13)14/h2-5H,1H3,(H,10,15)(H,13,14)
InChIKey
LUAOYJDDQIIDIN-UHFFFAOYSA-N
Compound name
4-[[methyl(nitroso)carbamoyl]amino]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

223.05931 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 224.06659 144.6
[M+Na]+ 246.04853 150.6
[M-H]- 222.05203 150.0
[M+NH4]+ 241.09313 162.2
[M+K]+ 262.02247 151.6
[M+H-H2O]+ 206.05657 137.2
[M+HCOO]- 268.05751 172.2
[M+CH3COO]- 282.07316 197.2
[M+Na-2H]- 244.03398 149.9
[M]+ 223.05876 146.0
[M]- 223.05986 146.0
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