CID 88905

21447-40-5

Structural Information

Molecular Formula
C15H17Cl2N3OS
SMILES
CC1=C(C=C(C=C1)C(=O)NC2=NC=CS2)N(CCCl)CCCl
InChI
InChI=1S/C15H17Cl2N3OS/c1-11-2-3-12(14(21)19-15-18-6-9-22-15)10-13(11)20(7-4-16)8-5-17/h2-3,6,9-10H,4-5,7-8H2,1H3,(H,18,19,21)
InChIKey
QGFGZTLOUOJUQB-UHFFFAOYSA-N
Compound name
3-[bis(2-chloroethyl)amino]-4-methyl-N-(1,3-thiazol-2-yl)benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

357.04694 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 358.05422 181.4
[M+Na]+ 380.03616 188.9
[M-H]- 356.03966 187.7
[M+NH4]+ 375.08076 196.7
[M+K]+ 396.01010 182.9
[M+H-H2O]+ 340.04420 174.3
[M+HCOO]- 402.04514 191.9
[M+CH3COO]- 416.06079 215.7
[M+Na-2H]- 378.02161 180.1
[M]+ 357.04639 188.2
[M]- 357.04749 188.2
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.