CID 148899

1,1'-propylenebis-cnu

Structural Information

Molecular Formula
C9H16Cl2N6O4
SMILES
CC(CNC(=O)N(CCCl)N=O)NC(=O)N(CCCl)N=O
InChI
InChI=1S/C9H16Cl2N6O4/c1-7(13-9(19)17(15-21)5-3-11)6-12-8(18)16(14-20)4-2-10/h7H,2-6H2,1H3,(H,12,18)(H,13,19)
InChIKey
IFPSYKRLXGQFMH-UHFFFAOYSA-N
Compound name
1-(2-chloroethyl)-3-[1-[[2-chloroethyl(nitroso)carbamoyl]amino]propan-2-yl]-1-nitrosourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

342.061 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 343.06828 177.7
[M+Na]+ 365.05022 181.3
[M-H]- 341.05372 182.7
[M+NH4]+ 360.09482 192.7
[M+K]+ 381.02416 182.5
[M+H-H2O]+ 325.05826 171.0
[M+HCOO]- 387.05920 199.9
[M+CH3COO]- 401.07485 230.5
[M+Na-2H]- 363.03567 179.3
[M]+ 342.06045 185.4
[M]- 342.06155 185.4
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

patents stripe