CID 3052553

Brn 0898719

Structural Information

Molecular Formula
C10H16ClN5O4
SMILES
CN1CCN(C(=O)C1=O)CCNC(=O)N(CCCl)N=O
InChI
InChI=1S/C10H16ClN5O4/c1-14-6-7-15(9(18)8(14)17)5-3-12-10(19)16(13-20)4-2-11/h2-7H2,1H3,(H,12,19)
InChIKey
VADLUFDNNWSJEL-UHFFFAOYSA-N
Compound name
1-(2-chloroethyl)-3-[2-(4-methyl-2,3-dioxopiperazin-1-yl)ethyl]-1-nitrosourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

305.08908 Da
Monoisotopic Mass

-0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 306.09636 165.4
[M+Na]+ 328.07830 171.5
[M-H]- 304.08180 168.7
[M+NH4]+ 323.12290 179.0
[M+K]+ 344.05224 170.4
[M+H-H2O]+ 288.08634 157.4
[M+HCOO]- 350.08728 183.9
[M+CH3COO]- 364.10293 213.8
[M+Na-2H]- 326.06375 167.8
[M]+ 305.08853 168.6
[M]- 305.08963 168.6
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.