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 177.9
[M+Na]+ 364.09539 192.1
[M+NH4]+ 359.13999 185.3
[M+K]+ 380.06933 185.2
[M-H]- 340.09889 181.0
[M+Na-2H]- 362.08084 184.5
[M]+ 341.10562 181.4
[M]- 341.10672 181.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

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No literature data available for this compound.

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No patent data available for this compound.