CID 55456

Tauromustine

Structural Information

Molecular Formula
C7H15ClN4O4S
SMILES
CN(C)S(=O)(=O)CCNC(=O)N(CCCl)N=O
InChI
InChI=1S/C7H15ClN4O4S/c1-11(2)17(15,16)6-4-9-7(13)12(10-14)5-3-8/h3-6H2,1-2H3,(H,9,13)
InChIKey
RCLLNBVPCJDIPX-UHFFFAOYSA-N
Compound name
1-(2-chloroethyl)-3-[2-(dimethylsulfamoyl)ethyl]-1-nitrosourea
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

63
References

12880
Patents

286.05026 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 287.057536 160.1
[M+Na]+ 309.039478 165.3
[M-H]- 285.042984 164.5
[M+NH4]+ 304.084083 177.4
[M+K]+ 325.013418 165.4
[M+H-H2O]+ 269.047520 153.7
[M+HCOO]- 331.048461 178.9
[M+CH3COO]- 345.064111 211.4
[M+Na-2H]- 307.024926 163.5
[M]+ 286.04971142 168.1
[M]- 286.05080858 168.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe