CID 3048007

Toluene, 2,3-bis(aziridinocarbonylamino)-

Structural Information

Molecular Formula
C13H18N6O2
SMILES
CC1=C(C(=CC=C1)NC(=O)NN2CC2)NC(=O)NN3CC3
InChI
InChI=1S/C13H18N6O2/c1-9-3-2-4-10(14-12(20)16-18-5-6-18)11(9)15-13(21)17-19-7-8-19/h2-4H,5-8H2,1H3,(H2,14,16,20)(H2,15,17,21)
InChIKey
CTZLYWYNRJVTQB-UHFFFAOYSA-N
Compound name
1-(aziridin-1-yl)-3-[2-(aziridin-1-ylcarbamoylamino)-3-methylphenyl]urea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

290.1491 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 291.15638 173.3
[M+Na]+ 313.13832 178.9
[M-H]- 289.14182 180.5
[M+NH4]+ 308.18292 175.1
[M+K]+ 329.11226 173.8
[M+H-H2O]+ 273.14636 166.2
[M+HCOO]- 335.14730 195.0
[M+CH3COO]- 349.16295 217.9
[M+Na-2H]- 311.12377 176.1
[M]+ 290.14855 175.2
[M]- 290.14965 175.2
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.