CID 88905

Brn 1597627

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]+ 358.054216 181.4
[M+Na]+ 380.036158 188.9
[M-H]- 356.039664 187.7
[M+NH4]+ 375.080763 196.7
[M+K]+ 396.010098 182.9
[M+H-H2O]+ 340.044200 174.3
[M+HCOO]- 402.045141 191.9
[M+CH3COO]- 416.060791 215.7
[M+Na-2H]- 378.021606 180.1
[M]+ 357.04639142 188.2
[M]- 357.04748858 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.