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
3
Annotation Hits

63
References

12776
Patents

286.05026 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 287.05754 160.1
[M+Na]+ 309.03948 165.3
[M-H]- 285.04298 164.5
[M+NH4]+ 304.08408 177.4
[M+K]+ 325.01342 165.4
[M+H-H2O]+ 269.04752 153.7
[M+HCOO]- 331.04846 178.9
[M+CH3COO]- 345.06411 211.4
[M+Na-2H]- 307.02493 163.5
[M]+ 286.04971 168.1
[M]- 286.05081 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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.