CID 98756

Nsc 163478

Structural Information

Molecular Formula
C8H12ClN3O6
SMILES
C(CC(=O)O)[C@@H](C(=O)O)NC(=O)N(CCCl)N=O
InChI
InChI=1S/C8H12ClN3O6/c9-3-4-12(11-18)8(17)10-5(7(15)16)1-2-6(13)14/h5H,1-4H2,(H,10,17)(H,13,14)(H,15,16)/t5-/m0/s1
InChIKey
AJQMCEMSWCGRRN-YFKPBYRVSA-N
Compound name
(2S)-2-[[2-chloroethyl(nitroso)carbamoyl]amino]pentanedioic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

281.04147 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 282.04875 156.2
[M+Na]+ 304.03069 160.4
[M-H]- 280.03419 156.4
[M+NH4]+ 299.07529 171.3
[M+K]+ 320.00463 160.9
[M+H-H2O]+ 264.03873 150.7
[M+HCOO]- 326.03967 175.4
[M+CH3COO]- 340.05532 204.3
[M+Na-2H]- 302.01614 156.9
[M]+ 281.04092 160.3
[M]- 281.04202 160.3
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.