CID 46018

Tl-1073

Structural Information

Molecular Formula
C18H29Cl2N2O2
SMILES
CC1=C(C=C(C=C1OC(=O)N(CCCl)CCCl)C(C)C)[N+](C)(C)C
InChI
InChI=1S/C18H29Cl2N2O2/c1-13(2)15-11-16(22(4,5)6)14(3)17(12-15)24-18(23)21(9-7-19)10-8-20/h11-13H,7-10H2,1-6H3/q+1
InChIKey
BJSMWANBHWPODB-UHFFFAOYSA-N
Compound name
[3-[bis(2-chloroethyl)carbamoyloxy]-2-methyl-5-propan-2-ylphenyl]-trimethylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

375.1606 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 376.16788 187.7
[M+Na]+ 398.14982 193.8
[M-H]- 374.15332 193.1
[M+NH4]+ 393.19442 202.6
[M+K]+ 414.12376 185.0
[M+H-H2O]+ 358.15786 185.1
[M+HCOO]- 420.15880 200.4
[M+CH3COO]- 434.17445 222.0
[M+Na-2H]- 396.13527 189.0
[M]+ 375.16005 195.4
[M]- 375.16115 195.4
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.