CID 432921

Nsc318797

Structural Information

Molecular Formula
C9H10ClN3O3
SMILES
C1=CN2C3C(C(C(O3)CCl)O)OC2=NC1=N
InChI
InChI=1S/C9H10ClN3O3/c10-3-4-6(14)7-8(15-4)13-2-1-5(11)12-9(13)16-7/h1-2,4,6-8,11,14H,3H2
InChIKey
KSCUAPCTLRFVPI-UHFFFAOYSA-N
Compound name
4-(chloromethyl)-10-imino-3,7-dioxa-1,9-diazatricyclo[6.4.0.02,6]dodeca-8,11-dien-5-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

243.04106 Da
Monoisotopic Mass

-1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 244.04834 150.4
[M+Na]+ 266.03028 161.5
[M-H]- 242.03378 153.8
[M+NH4]+ 261.07488 168.6
[M+K]+ 282.00422 158.8
[M+H-H2O]+ 226.03832 145.3
[M+HCOO]- 288.03926 164.2
[M+CH3COO]- 302.05491 163.2
[M+Na-2H]- 264.01573 154.9
[M]+ 243.04051 153.3
[M]- 243.04161 153.3
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.