CID 3042527

3h-pyrazol-3-one, 1,2-dihydro-4-((bis(2-chloroethyl)amino)methyl)-1,5-dimethyl-2-phenyl-, dihydrochloride

Structural Information

Molecular Formula
C16H21Cl2N3O
SMILES
CC1=C(C(=O)N(N1C)C2=CC=CC=C2)CN(CCCl)CCCl
InChI
InChI=1S/C16H21Cl2N3O/c1-13-15(12-20(10-8-17)11-9-18)16(22)21(19(13)2)14-6-4-3-5-7-14/h3-7H,8-12H2,1-2H3
InChIKey
HLMDYYLQTRZTFT-UHFFFAOYSA-N
Compound name
4-[bis(2-chloroethyl)aminomethyl]-1,5-dimethyl-2-phenylpyrazol-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

341.10617 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 342.11345 179.6
[M+Na]+ 364.09539 189.3
[M-H]- 340.09889 184.3
[M+NH4]+ 359.13999 194.4
[M+K]+ 380.06933 182.9
[M+H-H2O]+ 324.10343 171.0
[M+HCOO]- 386.10437 193.2
[M+CH3COO]- 400.12002 215.1
[M+Na-2H]- 362.08084 179.2
[M]+ 341.10562 186.8
[M]- 341.10672 186.8
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.