CID 3060789

1,1-bis(2-chloroethyl)-4-phenylsemicarbazide

Structural Information

Molecular Formula
C11H15Cl2N3O
SMILES
C1=CC=C(C=C1)NC(=O)NN(CCCl)CCCl
InChI
InChI=1S/C11H15Cl2N3O/c12-6-8-16(9-7-13)15-11(17)14-10-4-2-1-3-5-10/h1-5H,6-9H2,(H2,14,15,17)
InChIKey
FJSHATNAXIONTN-UHFFFAOYSA-N
Compound name
1-[bis(2-chloroethyl)amino]-3-phenylurea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

275.0592 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 276.06648 161.8
[M+Na]+ 298.04842 167.2
[M-H]- 274.05192 165.3
[M+NH4]+ 293.09302 178.7
[M+K]+ 314.02236 162.8
[M+H-H2O]+ 258.05646 155.9
[M+HCOO]- 320.05740 179.0
[M+CH3COO]- 334.07305 204.4
[M+Na-2H]- 296.03387 166.2
[M]+ 275.05865 164.6
[M]- 275.05975 164.6
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.