CID 3052239

68656-61-1

Structural Information

Molecular Formula
C11H15N5O3
SMILES
CC1=CC(=CC(=C1NC(=O)NC(=NC)N)C)[N+](=O)[O-]
InChI
InChI=1S/C11H15N5O3/c1-6-4-8(16(18)19)5-7(2)9(6)14-11(17)15-10(12)13-3/h4-5H,1-3H3,(H4,12,13,14,15,17)
InChIKey
HVGKIXWTOWCVIJ-UHFFFAOYSA-N
Compound name
1-(2,6-dimethyl-4-nitrophenyl)-3-(N'-methylcarbamimidoyl)urea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

265.1175 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 266.12478 156.6
[M+Na]+ 288.10672 161.6
[M-H]- 264.11022 161.5
[M+NH4]+ 283.15132 171.7
[M+K]+ 304.08066 156.6
[M+H-H2O]+ 248.11476 153.4
[M+HCOO]- 310.11570 184.9
[M+CH3COO]- 324.13135 202.9
[M+Na-2H]- 286.09217 161.2
[M]+ 265.11695 153.2
[M]- 265.11805 153.2
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.