CID 96912

13907-60-3

Structural Information

Molecular Formula
C16H22Cl2N6O4
SMILES
CC1=C(C(=C(C(=C1NC(=O)N(CCCl)N=O)C)C)NC(=O)N(CCCl)N=O)C
InChI
InChI=1S/C16H22Cl2N6O4/c1-9-10(2)14(20-16(26)24(22-28)8-6-18)12(4)11(3)13(9)19-15(25)23(21-27)7-5-17/h5-8H2,1-4H3,(H,19,25)(H,20,26)
InChIKey
HNZDDWZBVSBOPL-UHFFFAOYSA-N
Compound name
1-(2-chloroethyl)-3-[4-[[2-chloroethyl(nitroso)carbamoyl]amino]-2,3,5,6-tetramethylphenyl]-1-nitrosourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

432.10797 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 433.11525 205.2
[M+Na]+ 455.09719 211.6
[M-H]- 431.10069 214.1
[M+NH4]+ 450.14179 217.8
[M+K]+ 471.07113 211.0
[M+H-H2O]+ 415.10523 197.9
[M+HCOO]- 477.10617 227.4
[M+CH3COO]- 491.12182 251.8
[M+Na-2H]- 453.08264 203.8
[M]+ 432.10742 215.9
[M]- 432.10852 215.9
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.