CID 3052249

Urea, n-(aminoiminomethyl)-n'-(2-methyl-6-nitrophenyl)-, monohydrochloride

Structural Information

Molecular Formula
C9H11N5O3
SMILES
CC1=C(C(=CC=C1)[N+](=O)[O-])NC(=O)N=C(N)N
InChI
InChI=1S/C9H11N5O3/c1-5-3-2-4-6(14(16)17)7(5)12-9(15)13-8(10)11/h2-4H,1H3,(H5,10,11,12,13,15)
InChIKey
PUZJFEDWHXQOLR-UHFFFAOYSA-N
Compound name
1-(diaminomethylidene)-3-(2-methyl-6-nitrophenyl)urea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

9
Patents

237.08618 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 238.093456 146.6
[M+Na]+ 260.075398 151.6
[M-H]- 236.078904 151.0
[M+NH4]+ 255.120003 162.2
[M+K]+ 276.049338 146.6
[M+H-H2O]+ 220.083440 143.6
[M+HCOO]- 282.084381 175.0
[M+CH3COO]- 296.100031 195.7
[M+Na-2H]- 258.060846 151.9
[M]+ 237.08563142 141.3
[M]- 237.08672858 141.3
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