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]+ 238.09346 146.6
[M+Na]+ 260.07540 151.6
[M-H]- 236.07890 151.0
[M+NH4]+ 255.12000 162.2
[M+K]+ 276.04934 146.6
[M+H-H2O]+ 220.08344 143.6
[M+HCOO]- 282.08438 175.0
[M+CH3COO]- 296.10003 195.7
[M+Na-2H]- 258.06085 151.9
[M]+ 237.08563 141.3
[M]- 237.08673 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