CID 2764454

5-chloro-6-nitro-1,3-benzoxazole

Structural Information

Molecular Formula
C7H3ClN2O3
SMILES
C1=C2C(=CC(=C1Cl)[N+](=O)[O-])OC=N2
InChI
InChI=1S/C7H3ClN2O3/c8-4-1-5-7(13-3-9-5)2-6(4)10(11)12/h1-3H
InChIKey
KYZBUAFFLVOXMM-UHFFFAOYSA-N
Compound name
5-chloro-6-nitro-1,3-benzoxazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

73
Patents

197.98322 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 198.990496 134.3
[M+Na]+ 220.972438 145.6
[M-H]- 196.975944 139.0
[M+NH4]+ 216.017043 154.0
[M+K]+ 236.946378 139.4
[M+H-H2O]+ 180.980480 133.7
[M+HCOO]- 242.981421 155.9
[M+CH3COO]- 256.997071 174.7
[M+Na-2H]- 218.957886 145.2
[M]+ 197.98267142 138.4
[M]- 197.98376858 138.4
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