CID 71301090

102433-08-9

Structural Information

Molecular Formula
C12H20Cl2N6O4
SMILES
C1C[C@H](C[C@@H](C1)NC(=O)N(CCCl)N=O)NC(=O)N(CCCl)N=O
InChI
InChI=1S/C12H20Cl2N6O4/c13-4-6-19(17-23)11(21)15-9-2-1-3-10(8-9)16-12(22)20(18-24)7-5-14/h9-10H,1-8H2,(H,15,21)(H,16,22)/t9-,10-/m1/s1
InChIKey
BCLXFHKREAITIH-NXEZZACHSA-N
Compound name
1-(2-chloroethyl)-3-[(1R,3R)-3-[[2-chloroethyl(nitroso)carbamoyl]amino]cyclohexyl]-1-nitrosourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

382.09232 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 383.09960 186.5
[M+Na]+ 405.08154 188.2
[M-H]- 381.08504 193.5
[M+NH4]+ 400.12614 199.7
[M+K]+ 421.05548 188.7
[M+H-H2O]+ 365.08958 179.1
[M+HCOO]- 427.09052 206.0
[M+CH3COO]- 441.10617 236.5
[M+Na-2H]- 403.06699 187.6
[M]+ 382.09177 190.3
[M]- 382.09287 190.3
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.